REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1i45_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARTFFVGGNF KLNGSKQSIK EIVERLNTAS IPENVEVVIC PPATYLDYSV DATA SEQUENCE SLVKKPQVTV GAQNAYLKAS GAFTGENSVD QIKDVGAKYV ILGHSERRSY DATA SEQUENCE FHEDDKFIAD KTKFALGQGV GVILCIGETL EEKKAGKTLD VVERQLNAVL DATA SEQUENCE EEVKDFTNVV VAYEPVXAIG TGLAATPEDA QDIHASIRKF LASKLGDKAA DATA SEQUENCE SELRILYGGS ANGSNAVTFK DKADVDGFLV GGASLKPEFV DIINSRN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.616 177.584 0.054 0.000 1.274 2 A CA 0.000 52.060 52.037 0.038 0.000 0.836 2 A CB 0.000 19.021 19.000 0.034 0.000 0.831 3 R N 1.000 121.537 120.500 0.062 0.000 2.370 3 R HA 0.398 4.738 4.340 0.000 0.000 0.309 3 R C -0.449 175.922 176.300 0.118 0.000 1.059 3 R CA 0.113 56.263 56.100 0.083 0.000 0.981 3 R CB 0.398 30.746 30.300 0.080 0.000 0.972 3 R HN 0.645 nan 8.270 nan 0.000 0.437 4 T N 4.457 119.092 114.554 0.134 0.000 2.834 4 T HA -0.000 4.350 4.350 0.000 0.000 0.298 4 T C 0.041 174.892 174.700 0.251 0.000 0.966 4 T CA -0.169 62.035 62.100 0.172 0.000 1.141 4 T CB 0.091 69.050 68.868 0.151 0.000 0.905 4 T HN 0.238 nan 8.240 nan 0.000 0.535 5 F N 4.534 124.531 119.950 0.079 0.000 2.602 5 F HA 0.293 4.820 4.527 0.000 0.000 0.385 5 F C -0.411 175.471 175.800 0.137 0.000 1.063 5 F CA -1.129 56.921 58.000 0.084 0.000 1.233 5 F CB -0.196 38.833 39.000 0.048 0.000 1.067 5 F HN 0.460 nan 8.300 nan 0.000 0.564 6 F N 6.801 126.518 119.950 -0.389 0.000 2.477 6 F HA 0.575 5.102 4.527 -0.000 0.000 0.335 6 F C -1.574 173.934 175.800 -0.488 0.000 1.130 6 F CA -0.978 56.812 58.000 -0.349 0.000 0.948 6 F CB 1.187 40.083 39.000 -0.173 0.000 1.154 6 F HN 0.117 nan 8.300 nan 0.000 0.439 7 V N 5.961 125.551 119.914 -0.540 0.000 2.350 7 V HA 0.618 4.738 4.120 0.000 0.000 0.285 7 V C 0.325 176.295 176.094 -0.207 0.000 1.014 7 V CA -0.632 61.495 62.300 -0.289 0.000 0.831 7 V CB 1.125 32.723 31.823 -0.375 0.000 1.000 7 V HN 0.948 nan 8.190 nan 0.000 0.433 8 G N 2.713 111.567 108.800 0.090 0.000 2.367 8 G HA2 0.599 4.559 3.960 0.000 0.000 0.314 8 G HA3 0.599 4.559 3.960 0.000 0.000 0.314 8 G C 0.012 175.044 174.900 0.220 0.000 1.130 8 G CA -0.475 44.694 45.100 0.115 0.000 0.864 8 G HN 0.954 nan 8.290 nan 0.000 0.486 9 G N 0.682 109.555 108.800 0.123 0.000 2.671 9 G HA2 0.347 4.307 3.960 0.000 0.000 0.318 9 G HA3 0.347 4.307 3.960 0.000 0.000 0.318 9 G C -0.481 174.387 174.900 -0.052 0.000 1.250 9 G CA -0.620 44.479 45.100 -0.002 0.000 1.028 9 G HN 0.538 nan 8.290 nan 0.000 0.501 10 N N 2.828 121.545 118.700 0.029 0.000 2.482 10 N HA 0.167 4.907 4.740 0.000 0.000 0.242 10 N C 0.809 176.405 175.510 0.143 0.000 1.100 10 N CA -1.063 51.992 53.050 0.009 0.000 0.946 10 N CB 0.210 38.702 38.487 0.009 0.000 1.227 10 N HN 0.213 nan 8.380 nan 0.000 0.508 11 F N 2.949 122.831 119.950 -0.113 0.000 2.365 11 F HA 0.025 4.552 4.527 -0.000 0.000 0.300 11 F C 1.496 177.252 175.800 -0.073 0.000 1.090 11 F CA 0.282 58.221 58.000 -0.102 0.000 1.408 11 F CB -0.752 38.203 39.000 -0.076 0.000 1.060 11 F HN 0.462 nan 8.300 nan 0.000 0.534 12 K N -1.171 119.287 120.400 0.095 0.000 1.850 12 K HA -0.290 4.030 4.320 0.000 0.000 0.415 12 K C -0.221 176.416 176.600 0.061 0.000 1.767 12 K CA 0.764 57.056 56.287 0.010 0.000 0.759 12 K CB -1.423 31.070 32.500 -0.010 0.000 1.141 12 K HN 0.037 nan 8.250 nan 0.000 0.757 13 L N 3.207 124.460 121.223 0.050 0.000 2.423 13 L HA 0.213 4.553 4.340 0.000 0.000 0.249 13 L C -0.720 176.197 176.870 0.078 0.000 1.276 13 L CA 0.580 55.461 54.840 0.068 0.000 1.199 13 L CB -0.953 41.143 42.059 0.062 0.000 1.407 13 L HN 0.351 nan 8.230 nan 0.000 0.410 14 N N 1.763 120.527 118.700 0.106 0.000 2.591 14 N HA 0.782 5.522 4.740 0.000 0.000 0.263 14 N C -0.663 174.901 175.510 0.089 0.000 1.308 14 N CA -0.129 52.962 53.050 0.067 0.000 0.837 14 N CB 2.304 40.791 38.487 -0.000 0.000 1.548 14 N HN 0.345 nan 8.380 nan 0.000 0.493 15 G N 0.117 108.922 108.800 0.008 0.000 2.587 15 G HA2 0.137 4.097 3.960 0.000 0.000 0.686 15 G HA3 0.137 4.097 3.960 0.000 0.000 0.686 15 G C -0.983 173.851 174.900 -0.110 0.000 1.236 15 G CA -0.246 44.808 45.100 -0.076 0.000 0.820 15 G HN 0.973 nan 8.290 nan 0.000 0.645 16 S N -0.539 114.972 115.700 -0.316 0.000 2.685 16 S HA 0.723 5.193 4.470 0.000 0.000 0.282 16 S C 0.996 175.254 174.600 -0.568 0.000 1.159 16 S CA -0.030 57.954 58.200 -0.361 0.000 0.833 16 S CB 2.022 65.151 63.200 -0.118 0.000 1.151 16 S HN 0.856 nan 8.310 nan 0.000 0.485 17 K N 0.045 120.188 120.400 -0.428 0.000 2.097 17 K HA -0.168 4.152 4.320 0.000 0.000 0.206 17 K C 2.120 178.694 176.600 -0.044 0.000 1.049 17 K CA 1.782 57.904 56.287 -0.275 0.000 0.933 17 K CB -0.305 31.991 32.500 -0.341 0.000 0.717 17 K HN 0.612 nan 8.250 nan 0.000 0.442 18 Q N 1.222 120.980 119.800 -0.071 0.000 2.046 18 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 18 Q C 2.026 178.003 176.000 -0.038 0.000 0.975 18 Q CA 2.390 58.180 55.803 -0.022 0.000 0.836 18 Q CB -0.259 28.460 28.738 -0.031 0.000 0.896 18 Q HN 0.292 nan 8.270 nan 0.000 0.428 19 S N -0.615 115.031 115.700 -0.091 0.000 2.383 19 S HA -0.082 4.388 4.470 0.000 0.000 0.227 19 S C 2.003 176.530 174.600 -0.121 0.000 1.026 19 S CA 1.154 59.287 58.200 -0.112 0.000 0.981 19 S CB -0.551 62.563 63.200 -0.144 0.000 0.818 19 S HN 0.464 nan 8.310 nan 0.000 0.472 20 I N 1.665 122.165 120.570 -0.116 0.000 2.439 20 I HA -0.082 4.088 4.170 0.000 0.000 0.251 20 I C 2.761 178.875 176.117 -0.004 0.000 1.139 20 I CA 1.192 62.462 61.300 -0.050 0.000 1.438 20 I CB -0.292 37.705 38.000 -0.005 0.000 1.085 20 I HN 0.364 nan 8.210 nan 0.000 0.427 21 K N 1.493 121.914 120.400 0.034 0.000 2.057 21 K HA -0.214 4.106 4.320 0.000 0.000 0.207 21 K C 1.862 178.454 176.600 -0.013 0.000 1.049 21 K CA 1.596 57.890 56.287 0.013 0.000 0.931 21 K CB 0.035 32.595 32.500 0.101 0.000 0.714 21 K HN 0.336 nan 8.250 nan 0.000 0.440 22 E N 0.490 120.679 120.200 -0.018 0.000 2.072 22 E HA -0.164 4.186 4.350 0.000 0.000 0.191 22 E C 2.080 178.664 176.600 -0.027 0.000 0.985 22 E CA 1.299 57.684 56.400 -0.025 0.000 0.801 22 E CB -0.078 29.599 29.700 -0.038 0.000 0.750 22 E HN 0.345 nan 8.360 nan 0.000 0.452 23 I N 0.614 121.156 120.570 -0.047 0.000 2.179 23 I HA -0.263 3.907 4.170 0.000 0.000 0.242 23 I C 2.293 178.428 176.117 0.029 0.000 1.088 23 I CA 0.895 62.175 61.300 -0.034 0.000 1.357 23 I CB -0.159 37.779 38.000 -0.103 0.000 1.051 23 I HN 0.006 nan 8.210 nan 0.000 0.409 24 V N 0.493 120.419 119.914 0.021 0.000 2.379 24 V HA -0.220 3.900 4.120 0.000 0.000 0.245 24 V C 2.283 178.380 176.094 0.005 0.000 1.044 24 V CA 1.701 64.012 62.300 0.018 0.000 1.036 24 V CB -0.669 31.136 31.823 -0.030 0.000 0.664 24 V HN 0.418 nan 8.190 nan 0.000 0.453 25 E N 0.049 120.244 120.200 -0.009 0.000 2.153 25 E HA -0.246 4.104 4.350 0.000 0.000 0.194 25 E C 2.389 178.993 176.600 0.006 0.000 0.988 25 E CA 1.069 57.465 56.400 -0.007 0.000 0.811 25 E CB -0.184 29.511 29.700 -0.009 0.000 0.746 25 E HN 0.472 nan 8.360 nan 0.000 0.466 26 R N 1.019 121.528 120.500 0.015 0.000 2.075 26 R HA -0.107 4.233 4.340 0.000 0.000 0.232 26 R C 2.298 178.619 176.300 0.035 0.000 1.126 26 R CA 0.862 56.976 56.100 0.024 0.000 0.963 26 R CB -0.116 30.203 30.300 0.031 0.000 0.858 26 R HN 0.151 nan 8.270 nan 0.000 0.435 27 L N 0.550 121.805 121.223 0.052 0.000 2.141 27 L HA -0.142 4.198 4.340 0.000 0.000 0.209 27 L C 1.936 178.822 176.870 0.026 0.000 1.094 27 L CA 1.496 56.369 54.840 0.055 0.000 0.763 27 L CB -0.489 41.623 42.059 0.089 0.000 0.908 27 L HN 0.363 nan 8.230 nan 0.000 0.437 28 N N -0.849 117.861 118.700 0.016 0.000 2.166 28 N HA -0.173 4.567 4.740 0.000 0.000 0.186 28 N C 1.570 177.083 175.510 0.005 0.000 1.019 28 N CA 1.764 54.817 53.050 0.005 0.000 0.856 28 N CB 0.028 38.514 38.487 -0.002 0.000 0.993 28 N HN 0.436 nan 8.380 nan 0.000 0.426 29 T N -2.353 112.206 114.554 0.007 0.000 3.044 29 T HA 0.378 4.728 4.350 0.000 0.000 0.250 29 T C 0.657 175.361 174.700 0.007 0.000 1.081 29 T CA -0.410 61.694 62.100 0.006 0.000 1.040 29 T CB 0.163 69.035 68.868 0.006 0.000 0.962 29 T HN 0.113 nan 8.240 nan 0.000 0.506 30 A N 1.579 124.405 122.820 0.010 0.000 2.483 30 A HA 0.530 4.850 4.320 0.000 0.000 0.238 30 A C 0.560 178.146 177.584 0.003 0.000 1.070 30 A CA -0.297 51.745 52.037 0.008 0.000 0.770 30 A CB 0.115 19.122 19.000 0.011 0.000 1.008 30 A HN 0.390 nan 8.150 nan 0.000 0.497 31 S N 1.674 117.375 115.700 0.002 0.000 2.399 31 S HA 0.541 5.011 4.470 0.000 0.000 0.301 31 S C -0.202 174.397 174.600 -0.001 0.000 1.093 31 S CA -0.550 57.651 58.200 0.001 0.000 1.077 31 S CB -1.048 62.154 63.200 0.002 0.000 0.980 31 S HN 0.761 nan 8.310 nan 0.000 0.494 32 I N 1.883 122.452 120.570 -0.002 0.000 2.934 32 I HA 0.714 4.884 4.170 0.000 0.000 0.306 32 I C -2.806 173.316 176.117 0.008 0.000 1.110 32 I CA -3.141 58.159 61.300 -0.001 0.000 1.019 32 I CB 1.316 39.306 38.000 -0.016 0.000 1.227 32 I HN 0.277 nan 8.210 nan 0.000 0.434 33 P HA 0.055 nan 4.420 nan 0.000 0.268 33 P C 0.171 177.485 177.300 0.025 0.000 1.208 33 P CA -0.009 63.106 63.100 0.026 0.000 0.777 33 P CB 0.686 32.412 31.700 0.045 0.000 0.875 34 E N 1.567 121.780 120.200 0.022 0.000 2.158 34 E HA -0.166 4.184 4.350 0.000 0.000 0.191 34 E C 0.496 177.114 176.600 0.029 0.000 0.982 34 E CA 0.528 56.940 56.400 0.020 0.000 0.823 34 E CB -0.036 29.674 29.700 0.016 0.000 0.766 34 E HN 0.292 nan 8.360 nan 0.000 0.468 35 N N 0.771 119.495 118.700 0.041 0.000 3.322 35 N HA 0.100 4.840 4.740 0.000 0.000 0.290 35 N C -1.574 173.991 175.510 0.092 0.000 1.297 35 N CA -0.194 52.890 53.050 0.057 0.000 1.167 35 N CB 0.897 39.417 38.487 0.054 0.000 1.434 35 N HN -0.028 nan 8.380 nan 0.000 0.526 36 V N 0.462 120.421 119.914 0.075 0.000 2.971 36 V HA 0.480 4.600 4.120 0.000 0.000 0.309 36 V C -1.336 174.749 176.094 -0.015 0.000 1.130 36 V CA -0.840 61.512 62.300 0.087 0.000 0.964 36 V CB 2.232 34.121 31.823 0.112 0.000 1.029 36 V HN 0.388 nan 8.190 nan 0.000 0.427 37 E N 3.361 123.499 120.200 -0.102 0.000 2.155 37 E HA 0.674 5.024 4.350 0.000 0.000 0.264 37 E C -1.672 174.615 176.600 -0.521 0.000 0.886 37 E CA -0.448 55.808 56.400 -0.240 0.000 0.752 37 E CB 1.925 31.533 29.700 -0.154 0.000 1.133 37 E HN 0.577 nan 8.360 nan 0.000 0.414 38 V N 4.693 124.366 119.914 -0.401 0.000 2.495 38 V HA 0.410 4.530 4.120 0.000 0.000 0.298 38 V C -0.588 175.289 176.094 -0.363 0.000 1.031 38 V CA -0.805 61.261 62.300 -0.390 0.000 0.871 38 V CB 1.792 33.498 31.823 -0.194 0.000 0.988 38 V HN 0.469 nan 8.190 nan 0.000 0.432 39 V N 6.234 125.904 119.914 -0.407 0.000 2.419 39 V HA 0.449 4.569 4.120 0.000 0.000 0.287 39 V C -0.140 175.860 176.094 -0.157 0.000 1.017 39 V CA -0.453 61.660 62.300 -0.311 0.000 0.844 39 V CB 1.481 32.992 31.823 -0.519 0.000 1.011 39 V HN 0.808 nan 8.190 nan 0.000 0.429 40 I N 0.912 121.404 120.570 -0.130 0.000 2.395 40 I HA 0.573 4.743 4.170 0.000 0.000 0.289 40 I C -0.312 175.529 176.117 -0.460 0.000 1.023 40 I CA 0.021 61.157 61.300 -0.273 0.000 1.350 40 I CB 1.037 38.928 38.000 -0.182 0.000 1.409 40 I HN 0.461 nan 8.210 nan 0.000 0.507 41 C N 7.620 126.507 119.300 -0.689 0.000 2.357 41 C HA 0.488 4.948 4.460 0.000 0.000 0.300 41 C C -1.911 172.633 174.990 -0.743 0.000 1.074 41 C CA -1.151 57.549 59.018 -0.530 0.000 1.566 41 C CB -0.226 27.353 27.740 -0.267 0.000 1.791 41 C HN 0.663 nan 8.230 nan 0.000 0.415 42 P HA 0.399 nan 4.420 nan 0.000 0.280 42 P C -2.845 174.453 177.300 -0.003 0.000 1.272 42 P CA -1.708 61.231 63.100 -0.267 0.000 0.819 42 P CB 0.262 31.942 31.700 -0.033 0.000 1.122 43 P HA 0.003 nan 4.420 nan 0.000 0.268 43 P C 0.844 178.150 177.300 0.011 0.000 1.208 43 P CA 0.353 63.500 63.100 0.078 0.000 0.777 43 P CB 0.007 31.783 31.700 0.126 0.000 0.875 44 A N 2.303 125.093 122.820 -0.050 0.000 1.948 44 A HA -0.200 4.120 4.320 0.000 0.000 0.220 44 A C 1.992 179.517 177.584 -0.097 0.000 1.177 44 A CA 2.357 54.360 52.037 -0.058 0.000 0.636 44 A CB -1.925 17.038 19.000 -0.061 0.000 0.815 44 A HN 0.551 nan 8.150 nan 0.000 0.449 45 T N -1.472 112.945 114.554 -0.229 0.000 2.897 45 T HA -0.141 4.209 4.350 0.000 0.000 0.271 45 T C 0.911 175.381 174.700 -0.382 0.000 1.084 45 T CA 1.583 63.451 62.100 -0.386 0.000 1.123 45 T CB -0.426 68.056 68.868 -0.643 0.000 0.865 45 T HN 0.722 nan 8.240 nan 0.000 0.496 46 Y N -0.470 119.864 120.300 0.056 0.000 2.531 46 Y HA 0.424 4.974 4.550 -0.000 0.000 0.249 46 Y C 1.663 177.627 175.900 0.107 0.000 1.168 46 Y CA -0.624 57.544 58.100 0.113 0.000 1.226 46 Y CB -0.064 38.486 38.460 0.150 0.000 1.177 46 Y HN 0.079 nan 8.280 nan 0.000 0.527 47 L N 0.077 121.391 121.223 0.151 0.000 1.989 47 L HA -0.245 4.095 4.340 0.000 0.000 0.211 47 L C 2.408 179.338 176.870 0.099 0.000 1.071 47 L CA 1.726 56.620 54.840 0.090 0.000 0.749 47 L CB -0.338 41.742 42.059 0.036 0.000 0.890 47 L HN 0.282 nan 8.230 nan 0.000 0.431 48 D N -0.568 119.897 120.400 0.109 0.000 2.092 48 D HA -0.289 4.351 4.640 0.000 0.000 0.193 48 D C 2.104 178.497 176.300 0.155 0.000 0.994 48 D CA 1.537 55.601 54.000 0.107 0.000 0.828 48 D CB -0.188 40.670 40.800 0.098 0.000 0.963 48 D HN 0.279 nan 8.370 nan 0.000 0.450 49 Y N 1.423 121.769 120.300 0.077 0.000 2.128 49 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 49 Y C 2.652 178.592 175.900 0.066 0.000 1.154 49 Y CA 2.085 60.233 58.100 0.081 0.000 1.149 49 Y CB -0.667 37.869 38.460 0.126 0.000 0.976 49 Y HN -0.062 nan 8.280 nan 0.000 0.505 50 S N -0.660 115.064 115.700 0.041 0.000 2.359 50 S HA -0.206 4.264 4.470 0.000 0.000 0.224 50 S C 2.192 176.743 174.600 -0.082 0.000 1.035 50 S CA 1.550 59.711 58.200 -0.065 0.000 1.018 50 S CB -0.819 62.398 63.200 0.029 0.000 0.876 50 S HN 0.333 nan 8.310 nan 0.000 0.448 51 V N 2.418 122.316 119.914 -0.027 0.000 2.407 51 V HA -0.177 3.943 4.120 0.000 0.000 0.248 51 V C 2.682 178.750 176.094 -0.043 0.000 1.055 51 V CA 1.930 64.216 62.300 -0.023 0.000 1.049 51 V CB -1.090 30.735 31.823 0.004 0.000 0.662 51 V HN 0.722 nan 8.190 nan 0.000 0.455 52 S N -0.351 115.316 115.700 -0.055 0.000 2.419 52 S HA -0.120 4.350 4.470 0.000 0.000 0.233 52 S C 1.780 176.316 174.600 -0.107 0.000 1.016 52 S CA 1.204 59.369 58.200 -0.058 0.000 0.974 52 S CB -0.311 62.876 63.200 -0.021 0.000 0.786 52 S HN 0.364 nan 8.310 nan 0.000 0.492 53 L N 1.451 122.562 121.223 -0.187 0.000 2.307 53 L HA 0.370 4.710 4.340 0.000 0.000 0.211 53 L C 0.586 177.396 176.870 -0.101 0.000 1.099 53 L CA 0.279 55.007 54.840 -0.187 0.000 0.816 53 L CB -0.575 41.292 42.059 -0.319 0.000 0.952 53 L HN 0.172 nan 8.230 nan 0.000 0.455 54 V N 1.662 121.531 119.914 -0.075 0.000 2.529 54 V HA 0.025 4.145 4.120 0.000 0.000 0.292 54 V C 0.759 176.837 176.094 -0.027 0.000 1.028 54 V CA 0.158 62.435 62.300 -0.039 0.000 1.074 54 V CB 0.190 31.998 31.823 -0.026 0.000 0.958 54 V HN 0.252 nan 8.190 nan 0.000 0.481 55 K N 3.852 124.241 120.400 -0.019 0.000 3.123 55 K HA 0.370 4.690 4.320 0.000 0.000 0.209 55 K C -0.459 176.137 176.600 -0.007 0.000 1.132 55 K CA -0.530 55.750 56.287 -0.012 0.000 0.992 55 K CB 0.868 33.360 32.500 -0.013 0.000 0.773 55 K HN 0.473 nan 8.250 nan 0.000 0.458 56 K N 0.772 121.168 120.400 -0.005 0.000 2.541 56 K HA 0.370 4.690 4.320 0.000 0.000 0.250 56 K C -2.283 174.315 176.600 -0.004 0.000 0.950 56 K CA -1.880 54.405 56.287 -0.003 0.000 0.805 56 K CB 1.904 34.403 32.500 -0.001 0.000 1.166 56 K HN -0.228 nan 8.250 nan 0.000 0.430 57 P HA -0.175 nan 4.420 nan 0.000 0.216 57 P C 0.216 177.514 177.300 -0.002 0.000 1.153 57 P CA 1.233 64.334 63.100 0.001 0.000 0.858 57 P CB 0.356 32.059 31.700 0.004 0.000 0.789 58 Q N -1.217 118.577 119.800 -0.010 0.000 2.436 58 Q HA 0.018 4.358 4.340 0.000 0.000 0.209 58 Q C 0.171 176.140 176.000 -0.051 0.000 0.965 58 Q CA 0.560 56.347 55.803 -0.027 0.000 0.910 58 Q CB -0.348 28.372 28.738 -0.031 0.000 0.980 58 Q HN 0.138 nan 8.270 nan 0.000 0.491 59 V N 1.180 121.075 119.914 -0.032 0.000 2.398 59 V HA 0.485 4.605 4.120 0.000 0.000 0.286 59 V C 0.126 176.208 176.094 -0.020 0.000 1.026 59 V CA -0.487 61.792 62.300 -0.035 0.000 0.868 59 V CB 1.334 33.153 31.823 -0.006 0.000 0.982 59 V HN 0.260 nan 8.190 nan 0.000 0.443 60 T N 1.739 116.276 114.554 -0.029 0.000 2.888 60 T HA 0.831 5.181 4.350 0.000 0.000 0.288 60 T C -0.734 173.963 174.700 -0.004 0.000 1.063 60 T CA -0.811 61.299 62.100 0.016 0.000 1.010 60 T CB 1.980 70.907 68.868 0.098 0.000 1.214 60 T HN 0.268 nan 8.240 nan 0.000 0.533 61 V N 0.201 120.130 119.914 0.025 0.000 2.628 61 V HA 0.856 4.976 4.120 0.000 0.000 0.306 61 V C 0.617 176.736 176.094 0.041 0.000 1.045 61 V CA -0.434 61.859 62.300 -0.011 0.000 0.905 61 V CB 1.588 33.398 31.823 -0.022 0.000 0.997 61 V HN 1.346 nan 8.190 nan 0.000 0.436 62 G N 1.513 110.306 108.800 -0.012 0.000 2.574 62 G HA2 0.775 4.735 3.960 0.000 0.000 0.299 62 G HA3 0.775 4.735 3.960 0.000 0.000 0.299 62 G C -0.808 174.075 174.900 -0.027 0.000 1.298 62 G CA -0.248 44.879 45.100 0.046 0.000 0.952 62 G HN 1.047 nan 8.290 nan 0.000 0.477 63 A N -0.061 122.758 122.820 -0.002 0.000 2.264 63 A HA 0.603 4.923 4.320 0.000 0.000 0.304 63 A C 0.790 178.350 177.584 -0.041 0.000 1.100 63 A CA -0.470 51.549 52.037 -0.031 0.000 0.839 63 A CB 1.027 20.017 19.000 -0.017 0.000 1.121 63 A HN 0.645 nan 8.150 nan 0.000 0.496 64 Q N -0.569 119.195 119.800 -0.060 0.000 2.392 64 Q HA 0.124 4.464 4.340 0.000 0.000 0.203 64 Q C -0.417 175.544 176.000 -0.065 0.000 0.917 64 Q CA 0.402 56.161 55.803 -0.072 0.000 0.939 64 Q CB 0.227 28.908 28.738 -0.096 0.000 1.063 64 Q HN 0.703 nan 8.270 nan 0.000 0.516 65 N N -1.108 117.558 118.700 -0.058 0.000 4.107 65 N HA 0.448 5.188 4.740 0.000 0.000 0.213 65 N C -2.223 173.258 175.510 -0.050 0.000 1.216 65 N CA -0.021 52.991 53.050 -0.064 0.000 0.925 65 N CB 1.014 39.446 38.487 -0.091 0.000 1.541 65 N HN 0.008 nan 8.380 nan 0.000 0.524 66 A N 0.741 123.528 122.820 -0.055 0.000 2.602 66 A HA 0.593 4.913 4.320 0.000 0.000 0.290 66 A C -1.937 175.629 177.584 -0.030 0.000 1.114 66 A CA -0.514 51.514 52.037 -0.015 0.000 0.683 66 A CB 0.554 19.559 19.000 0.008 0.000 1.281 66 A HN 0.581 nan 8.150 nan 0.000 0.416 67 Y N 0.259 120.470 120.300 -0.149 0.000 2.344 67 Y HA 0.467 5.017 4.550 0.000 0.000 0.330 67 Y C 1.155 176.875 175.900 -0.300 0.000 1.330 67 Y CA -0.147 57.801 58.100 -0.253 0.000 1.479 67 Y CB 0.979 39.283 38.460 -0.259 0.000 1.428 67 Y HN 0.598 nan 8.280 nan 0.000 0.544 68 L N -0.397 120.037 121.223 -1.315 0.000 2.629 68 L HA 0.441 4.781 4.340 0.000 0.000 0.230 68 L C -0.462 175.575 176.870 -1.389 0.000 1.151 68 L CA 0.230 54.433 54.840 -1.062 0.000 0.924 68 L CB -0.858 40.670 42.059 -0.885 0.000 1.137 68 L HN 0.150 nan 8.230 nan 0.000 0.457 69 K N -0.136 119.541 120.400 -1.204 0.000 2.435 69 K HA 0.696 5.016 4.320 0.000 0.000 0.251 69 K C 0.524 176.871 176.600 -0.422 0.000 0.954 69 K CA 0.120 55.814 56.287 -0.988 0.000 0.820 69 K CB 2.156 34.454 32.500 -0.337 0.000 1.292 69 K HN -0.143 nan 8.250 nan 0.000 0.436 70 A N 0.566 123.358 122.820 -0.048 0.000 2.021 70 A HA 0.026 4.346 4.320 0.000 0.000 0.216 70 A C 0.573 178.281 177.584 0.207 0.000 1.163 70 A CA 1.437 53.657 52.037 0.306 0.000 0.676 70 A CB -0.042 19.218 19.000 0.434 0.000 0.818 70 A HN 0.710 nan 8.150 nan 0.000 0.453 71 S N -3.867 111.958 115.700 0.208 0.000 2.615 71 S HA 0.706 5.176 4.470 0.000 0.000 0.269 71 S C -0.273 174.499 174.600 0.288 0.000 1.161 71 S CA 0.128 58.455 58.200 0.211 0.000 0.817 71 S CB 0.996 64.276 63.200 0.133 0.000 1.131 71 S HN 2.040 nan 8.310 nan 0.000 0.467 72 G N -0.132 108.765 108.800 0.160 0.000 2.346 72 G HA2 0.532 4.492 3.960 0.000 0.000 0.294 72 G HA3 0.532 4.492 3.960 0.000 0.000 0.294 72 G C -0.375 174.297 174.900 -0.380 0.000 1.294 72 G CA -0.201 44.859 45.100 -0.066 0.000 0.962 72 G HN 1.878 nan 8.290 nan 0.000 0.508 73 A N -0.105 122.235 122.820 -0.801 0.000 3.063 73 A HA 0.641 4.961 4.320 0.000 0.000 0.263 73 A C -0.454 176.552 177.584 -0.962 0.000 1.736 73 A CA 0.103 51.726 52.037 -0.691 0.000 1.408 73 A CB -1.221 17.484 19.000 -0.492 0.000 1.108 73 A HN 1.058 nan 8.150 nan 0.000 0.621 74 F N 0.216 120.089 119.950 -0.128 0.000 2.584 74 F HA 0.203 4.730 4.527 0.000 0.000 0.328 74 F C 0.679 176.372 175.800 -0.179 0.000 1.407 74 F CA -0.787 57.073 58.000 -0.234 0.000 1.145 74 F CB 0.209 38.929 39.000 -0.467 0.000 1.440 74 F HN 0.118 nan 8.300 nan 0.000 0.580 75 T N 1.067 115.600 114.554 -0.034 0.000 2.849 75 T HA 0.323 4.673 4.350 0.000 0.000 0.289 75 T C 1.240 175.928 174.700 -0.020 0.000 1.010 75 T CA 1.694 63.777 62.100 -0.029 0.000 1.161 75 T CB 0.425 69.270 68.868 -0.038 0.000 0.989 75 T HN 0.991 nan 8.240 nan 0.000 0.523 76 G N 2.761 111.549 108.800 -0.020 0.000 2.217 76 G HA2 -0.188 3.772 3.960 0.000 0.000 0.246 76 G HA3 -0.188 3.772 3.960 0.000 0.000 0.246 76 G C 0.093 174.973 174.900 -0.034 0.000 0.990 76 G CA -0.288 44.797 45.100 -0.026 0.000 0.627 76 G HN 0.620 nan 8.290 nan 0.000 0.522 77 E N 0.774 120.955 120.200 -0.033 0.000 2.312 77 E HA 0.449 4.799 4.350 0.000 0.000 0.259 77 E C 0.069 176.668 176.600 -0.001 0.000 1.122 77 E CA -0.538 55.842 56.400 -0.034 0.000 0.922 77 E CB 0.494 30.140 29.700 -0.091 0.000 1.109 77 E HN 0.345 nan 8.360 nan 0.000 0.442 78 N N -0.034 118.673 118.700 0.011 0.000 2.430 78 N HA 0.216 4.956 4.740 0.000 0.000 0.298 78 N C -0.770 174.778 175.510 0.063 0.000 1.130 78 N CA -0.370 52.692 53.050 0.021 0.000 0.894 78 N CB 1.833 40.319 38.487 -0.002 0.000 1.209 78 N HN 0.219 nan 8.380 nan 0.000 0.503 79 S N -0.137 115.605 115.700 0.071 0.000 2.482 79 S HA 0.287 4.757 4.470 0.000 0.000 0.303 79 S C 1.318 175.975 174.600 0.094 0.000 1.091 79 S CA -0.878 57.389 58.200 0.112 0.000 1.057 79 S CB 0.781 64.055 63.200 0.124 0.000 1.031 79 S HN 0.322 nan 8.310 nan 0.000 0.485 80 V N 1.734 121.725 119.914 0.128 0.000 2.594 80 V HA -0.010 4.110 4.120 0.000 0.000 0.253 80 V C 1.598 177.708 176.094 0.027 0.000 1.069 80 V CA 1.823 64.157 62.300 0.058 0.000 1.082 80 V CB -0.867 30.971 31.823 0.025 0.000 0.680 80 V HN 0.740 nan 8.190 nan 0.000 0.469 81 D N 0.369 120.807 120.400 0.065 0.000 2.144 81 D HA -0.107 4.533 4.640 0.000 0.000 0.200 81 D C 2.407 178.724 176.300 0.029 0.000 0.978 81 D CA 1.541 55.562 54.000 0.035 0.000 0.833 81 D CB -0.205 40.636 40.800 0.068 0.000 0.961 81 D HN 0.619 nan 8.370 nan 0.000 0.470 82 Q N -0.184 119.641 119.800 0.042 0.000 2.123 82 Q HA 0.025 4.365 4.340 0.000 0.000 0.199 82 Q C 2.330 178.342 176.000 0.019 0.000 0.966 82 Q CA 0.494 56.316 55.803 0.031 0.000 0.845 82 Q CB 0.191 28.951 28.738 0.036 0.000 0.907 82 Q HN 0.326 nan 8.270 nan 0.000 0.439 83 I N 0.888 121.468 120.570 0.017 0.000 2.226 83 I HA -0.300 3.870 4.170 0.000 0.000 0.245 83 I C 2.159 178.277 176.117 0.001 0.000 1.100 83 I CA 1.304 62.609 61.300 0.008 0.000 1.374 83 I CB -0.163 37.840 38.000 0.005 0.000 1.057 83 I HN 0.133 nan 8.210 nan 0.000 0.413 84 K N 0.275 120.670 120.400 -0.009 0.000 2.057 84 K HA -0.227 4.093 4.320 0.000 0.000 0.206 84 K C 1.787 178.382 176.600 -0.008 0.000 1.050 84 K CA 1.767 58.042 56.287 -0.020 0.000 0.935 84 K CB -0.277 32.201 32.500 -0.037 0.000 0.715 84 K HN 0.198 nan 8.250 nan 0.000 0.439 85 D N 0.694 121.094 120.400 0.000 0.000 2.158 85 D HA -0.149 4.491 4.640 0.000 0.000 0.197 85 D C 1.484 177.790 176.300 0.009 0.000 0.995 85 D CA 1.288 55.292 54.000 0.006 0.000 0.846 85 D CB 0.171 40.978 40.800 0.012 0.000 0.941 85 D HN 0.098 nan 8.370 nan 0.000 0.456 86 V N -3.580 116.342 119.914 0.013 0.000 3.633 86 V HA 0.504 4.624 4.120 0.000 0.000 0.283 86 V C 1.450 177.554 176.094 0.017 0.000 1.305 86 V CA 0.541 62.853 62.300 0.020 0.000 1.153 86 V CB -0.251 31.589 31.823 0.028 0.000 0.950 86 V HN 0.309 nan 8.190 nan 0.000 0.432 87 G N -0.486 108.319 108.800 0.008 0.000 2.157 87 G HA2 -0.050 3.910 3.960 0.000 0.000 0.239 87 G HA3 -0.050 3.910 3.960 0.000 0.000 0.239 87 G C 0.357 175.262 174.900 0.008 0.000 0.982 87 G CA 0.151 45.255 45.100 0.006 0.000 0.650 87 G HN 1.582 nan 8.290 nan 0.000 0.527 88 A N -0.412 122.414 122.820 0.010 0.000 2.304 88 A HA 0.765 5.085 4.320 0.000 0.000 0.271 88 A C 1.172 178.765 177.584 0.014 0.000 1.091 88 A CA 0.421 52.470 52.037 0.020 0.000 0.812 88 A CB 0.555 19.566 19.000 0.019 0.000 1.056 88 A HN 0.151 nan 8.150 nan 0.000 0.489 89 K N -0.440 119.994 120.400 0.055 0.000 2.450 89 K HA 0.207 4.527 4.320 0.000 0.000 0.206 89 K C -1.006 175.513 176.600 -0.136 0.000 1.148 89 K CA 0.560 56.836 56.287 -0.018 0.000 1.014 89 K CB 0.430 32.952 32.500 0.036 0.000 0.966 89 K HN 0.695 nan 8.250 nan 0.000 0.566 90 Y N -1.030 119.263 120.300 -0.012 0.000 2.669 90 Y HA 0.533 5.083 4.550 -0.000 0.000 0.335 90 Y C -0.762 175.124 175.900 -0.024 0.000 1.116 90 Y CA -1.197 56.900 58.100 -0.006 0.000 1.081 90 Y CB 2.182 40.666 38.460 0.041 0.000 1.297 90 Y HN -0.325 nan 8.280 nan 0.000 0.484 91 V N 2.744 122.760 119.914 0.171 0.000 2.817 91 V HA 0.507 4.627 4.120 0.000 0.000 0.303 91 V C -1.361 174.769 176.094 0.059 0.000 1.151 91 V CA -0.723 61.617 62.300 0.067 0.000 0.929 91 V CB 1.567 33.395 31.823 0.009 0.000 1.030 91 V HN 0.641 nan 8.190 nan 0.000 0.427 92 I N 7.133 127.720 120.570 0.029 0.000 2.416 92 I HA 0.396 4.566 4.170 0.000 0.000 0.288 92 I C -0.467 175.650 176.117 0.000 0.000 1.051 92 I CA -0.081 61.233 61.300 0.025 0.000 1.375 92 I CB 0.951 38.967 38.000 0.027 0.000 1.407 92 I HN 0.399 nan 8.210 nan 0.000 0.516 93 L N 5.125 126.342 121.223 -0.009 0.000 2.381 93 L HA 0.537 4.877 4.340 0.000 0.000 0.268 93 L C 0.780 177.639 176.870 -0.019 0.000 0.997 93 L CA -0.586 54.232 54.840 -0.037 0.000 0.818 93 L CB 1.897 43.910 42.059 -0.077 0.000 1.310 93 L HN 0.872 nan 8.230 nan 0.000 0.416 94 G N 0.285 109.080 108.800 -0.009 0.000 2.143 94 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 94 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 94 G C 0.327 175.230 174.900 0.004 0.000 0.991 94 G CA 0.027 45.129 45.100 0.004 0.000 0.689 94 G HN 0.791 nan 8.290 nan 0.000 0.522 95 H N 1.391 120.436 119.070 -0.041 0.000 3.038 95 H HA 0.218 4.774 4.556 0.000 0.000 0.338 95 H C 2.118 177.407 175.328 -0.065 0.000 1.041 95 H CA 1.231 57.245 56.048 -0.056 0.000 1.394 95 H CB 0.929 30.660 29.762 -0.051 0.000 1.357 95 H HN 0.415 nan 8.280 nan 0.000 0.600 96 S N 3.004 118.448 115.700 -0.426 0.000 2.400 96 S HA -0.195 4.275 4.470 0.000 0.000 0.232 96 S C 1.519 176.037 174.600 -0.136 0.000 1.025 96 S CA 1.585 59.640 58.200 -0.241 0.000 0.993 96 S CB -0.145 62.862 63.200 -0.322 0.000 0.808 96 S HN 0.773 nan 8.310 nan 0.000 0.478 97 E N 0.819 121.064 120.200 0.075 0.000 2.204 97 E HA -0.003 4.347 4.350 0.000 0.000 0.194 97 E C 2.451 179.040 176.600 -0.018 0.000 0.989 97 E CA 0.737 57.024 56.400 -0.188 0.000 0.824 97 E CB -0.029 29.668 29.700 -0.006 0.000 0.756 97 E HN 0.555 nan 8.360 nan 0.000 0.477 98 R N 0.062 120.661 120.500 0.166 0.000 2.140 98 R HA 0.129 4.469 4.340 0.000 0.000 0.213 98 R C 2.162 178.583 176.300 0.202 0.000 1.059 98 R CA 0.263 56.536 56.100 0.288 0.000 1.000 98 R CB 0.044 30.453 30.300 0.183 0.000 0.910 98 R HN 0.036 nan 8.270 nan 0.000 0.455 99 R N 0.586 121.145 120.500 0.098 0.000 2.115 99 R HA -0.066 4.274 4.340 0.000 0.000 0.230 99 R C 2.416 178.757 176.300 0.068 0.000 1.111 99 R CA 1.802 57.955 56.100 0.089 0.000 0.976 99 R CB -0.021 30.302 30.300 0.037 0.000 0.870 99 R HN 0.218 nan 8.270 nan 0.000 0.445 100 S N -0.314 115.375 115.700 -0.018 0.000 2.346 100 S HA -0.041 4.429 4.470 0.000 0.000 0.204 100 S C 2.033 176.620 174.600 -0.021 0.000 1.008 100 S CA 0.196 58.393 58.200 -0.006 0.000 0.925 100 S CB -0.896 62.250 63.200 -0.089 0.000 0.903 100 S HN 0.335 nan 8.310 nan 0.000 0.537 101 Y N 0.452 120.604 120.300 -0.248 0.000 2.224 101 Y HA 0.020 4.570 4.550 -0.000 0.000 0.289 101 Y C 1.336 176.635 175.900 -1.001 0.000 1.146 101 Y CA 0.633 58.369 58.100 -0.606 0.000 1.182 101 Y CB -0.269 37.788 38.460 -0.672 0.000 0.983 101 Y HN 0.275 nan 8.280 nan 0.000 0.524 102 F N -1.302 118.575 119.950 -0.123 0.000 2.684 102 F HA 0.228 4.755 4.527 0.000 0.000 0.298 102 F C 0.064 175.816 175.800 -0.079 0.000 1.120 102 F CA -0.645 57.277 58.000 -0.129 0.000 1.332 102 F CB -0.510 38.510 39.000 0.032 0.000 0.986 102 F HN 0.070 nan 8.300 nan 0.000 0.524 103 H N 0.101 119.276 119.070 0.174 0.000 2.484 103 H HA -0.205 4.351 4.556 -0.000 0.000 0.321 103 H C -0.093 175.316 175.328 0.135 0.000 1.065 103 H CA 0.483 56.602 56.048 0.117 0.000 1.118 103 H CB -1.853 27.945 29.762 0.060 0.000 1.511 103 H HN 0.516 nan 8.280 nan 0.000 0.403 104 E N 2.064 122.435 120.200 0.285 0.000 2.105 104 E HA 0.128 4.478 4.350 0.000 0.000 0.285 104 E C 0.577 177.336 176.600 0.266 0.000 1.055 104 E CA -0.444 56.181 56.400 0.375 0.000 0.843 104 E CB 0.722 30.694 29.700 0.453 0.000 1.067 104 E HN 0.431 nan 8.360 nan 0.000 0.398 105 D N 2.177 122.706 120.400 0.215 0.000 2.398 105 D HA -0.017 4.623 4.640 0.000 0.000 0.247 105 D C 0.456 176.853 176.300 0.160 0.000 1.227 105 D CA -0.452 53.638 54.000 0.149 0.000 0.980 105 D CB 0.726 41.578 40.800 0.086 0.000 1.106 105 D HN 0.083 nan 8.370 nan 0.000 0.493 106 D N -0.508 119.956 120.400 0.106 0.000 2.133 106 D HA -0.220 4.420 4.640 0.000 0.000 0.192 106 D C 1.602 177.961 176.300 0.099 0.000 1.001 106 D CA 1.563 55.617 54.000 0.090 0.000 0.844 106 D CB -0.147 40.694 40.800 0.068 0.000 0.944 106 D HN 0.610 nan 8.370 nan 0.000 0.447 107 K N -0.670 119.794 120.400 0.107 0.000 2.155 107 K HA -0.121 4.199 4.320 0.000 0.000 0.203 107 K C 2.050 178.745 176.600 0.157 0.000 1.052 107 K CA 0.387 56.736 56.287 0.104 0.000 0.948 107 K CB -0.186 32.364 32.500 0.083 0.000 0.728 107 K HN -0.042 nan 8.250 nan 0.000 0.448 108 F N 1.911 121.858 119.950 -0.005 0.000 2.102 108 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 108 F C 1.724 177.504 175.800 -0.033 0.000 1.105 108 F CA 1.058 59.044 58.000 -0.024 0.000 1.239 108 F CB -0.222 38.784 39.000 0.009 0.000 0.991 108 F HN -0.021 nan 8.300 nan 0.000 0.474 109 I N 0.375 120.978 120.570 0.056 0.000 2.226 109 I HA -0.230 3.940 4.170 0.000 0.000 0.245 109 I C 2.729 178.808 176.117 -0.064 0.000 1.100 109 I CA 1.379 62.641 61.300 -0.062 0.000 1.374 109 I CB -2.196 35.805 38.000 0.001 0.000 1.057 109 I HN 0.154 nan 8.210 nan 0.000 0.413 110 A N 0.817 123.634 122.820 -0.005 0.000 1.877 110 A HA -0.224 4.096 4.320 0.000 0.000 0.216 110 A C 2.028 179.593 177.584 -0.033 0.000 1.186 110 A CA 2.044 54.078 52.037 -0.005 0.000 0.620 110 A CB -0.691 18.329 19.000 0.034 0.000 0.822 110 A HN 0.346 nan 8.150 nan 0.000 0.443 111 D N -0.270 120.111 120.400 -0.033 0.000 2.117 111 D HA -0.120 4.520 4.640 0.000 0.000 0.197 111 D C 1.948 178.182 176.300 -0.111 0.000 0.987 111 D CA 1.388 55.352 54.000 -0.059 0.000 0.829 111 D CB -0.248 40.521 40.800 -0.052 0.000 0.961 111 D HN 0.515 nan 8.370 nan 0.000 0.460 112 K N -0.081 120.199 120.400 -0.200 0.000 2.097 112 K HA -0.047 4.273 4.320 0.000 0.000 0.205 112 K C 2.142 178.685 176.600 -0.095 0.000 1.050 112 K CA 1.085 57.245 56.287 -0.212 0.000 0.938 112 K CB -0.111 32.184 32.500 -0.342 0.000 0.718 112 K HN 0.058 nan 8.250 nan 0.000 0.442 113 T N 1.436 115.925 114.554 -0.109 0.000 2.708 113 T HA -0.163 4.187 4.350 0.000 0.000 0.266 113 T C 1.820 176.456 174.700 -0.108 0.000 1.037 113 T CA 1.316 63.344 62.100 -0.120 0.000 1.146 113 T CB -0.061 68.718 68.868 -0.150 0.000 0.865 113 T HN 0.266 nan 8.240 nan 0.000 0.435 114 K N 0.037 120.396 120.400 -0.068 0.000 2.032 114 K HA -0.127 4.193 4.320 0.000 0.000 0.209 114 K C 2.110 178.691 176.600 -0.033 0.000 1.048 114 K CA 1.305 57.563 56.287 -0.049 0.000 0.927 114 K CB -0.342 32.153 32.500 -0.008 0.000 0.712 114 K HN 0.268 nan 8.250 nan 0.000 0.441 115 F N 1.363 121.235 119.950 -0.130 0.000 2.102 115 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 115 F C 2.125 177.854 175.800 -0.118 0.000 1.105 115 F CA 1.558 59.483 58.000 -0.125 0.000 1.239 115 F CB -0.674 38.229 39.000 -0.161 0.000 0.991 115 F HN 0.132 nan 8.300 nan 0.000 0.474 116 A N 0.647 123.378 122.820 -0.148 0.000 1.865 116 A HA -0.182 4.138 4.320 0.000 0.000 0.217 116 A C 2.325 179.751 177.584 -0.264 0.000 1.191 116 A CA 2.004 53.912 52.037 -0.216 0.000 0.623 116 A CB -1.311 17.621 19.000 -0.112 0.000 0.826 116 A HN 0.484 nan 8.150 nan 0.000 0.444 117 L N -0.709 120.384 121.223 -0.216 0.000 2.079 117 L HA -0.151 4.189 4.340 0.000 0.000 0.210 117 L C 2.774 179.516 176.870 -0.214 0.000 1.081 117 L CA 1.091 55.810 54.840 -0.203 0.000 0.752 117 L CB -0.811 41.141 42.059 -0.178 0.000 0.896 117 L HN 0.511 nan 8.230 nan 0.000 0.433 118 G N -1.154 107.495 108.800 -0.251 0.000 2.443 118 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 118 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 118 G C 1.443 176.162 174.900 -0.303 0.000 1.131 118 G CA 0.179 45.130 45.100 -0.249 0.000 0.775 118 G HN 0.278 nan 8.290 nan 0.000 0.547 119 Q N -0.142 119.408 119.800 -0.416 0.000 2.360 119 Q HA 0.187 4.527 4.340 0.000 0.000 0.202 119 Q C 1.533 177.394 176.000 -0.232 0.000 0.915 119 Q CA 0.489 56.074 55.803 -0.362 0.000 0.943 119 Q CB 0.321 28.768 28.738 -0.484 0.000 1.064 119 Q HN 0.522 nan 8.270 nan 0.000 0.511 120 G N 0.275 108.948 108.800 -0.212 0.000 2.171 120 G HA2 -0.217 3.743 3.960 0.000 0.000 0.238 120 G HA3 -0.217 3.743 3.960 0.000 0.000 0.238 120 G C -0.179 174.607 174.900 -0.189 0.000 1.039 120 G CA 0.207 45.203 45.100 -0.172 0.000 0.759 120 G HN 0.190 nan 8.290 nan 0.000 0.501 121 V N 0.363 120.149 119.914 -0.214 0.000 2.448 121 V HA 0.777 4.897 4.120 0.000 0.000 0.295 121 V C 1.191 177.116 176.094 -0.282 0.000 1.025 121 V CA -0.225 61.937 62.300 -0.231 0.000 0.859 121 V CB 1.642 33.363 31.823 -0.170 0.000 0.988 121 V HN 0.784 nan 8.190 nan 0.000 0.431 122 G N 3.327 111.841 108.800 -0.477 0.000 2.544 122 G HA2 0.438 4.398 3.960 0.000 0.000 0.242 122 G HA3 0.438 4.398 3.960 0.000 0.000 0.242 122 G C -0.643 174.154 174.900 -0.171 0.000 1.247 122 G CA -0.104 44.673 45.100 -0.538 0.000 0.840 122 G HN 0.588 nan 8.290 nan 0.000 0.578 123 V N 2.398 122.297 119.914 -0.025 0.000 2.540 123 V HA 0.323 4.443 4.120 0.000 0.000 0.302 123 V C 0.018 176.146 176.094 0.056 0.000 1.035 123 V CA -0.550 61.761 62.300 0.019 0.000 0.873 123 V CB 1.850 33.608 31.823 -0.108 0.000 0.992 123 V HN 0.632 nan 8.190 nan 0.000 0.428 124 I N 5.691 126.301 120.570 0.068 0.000 2.313 124 I HA 0.252 4.422 4.170 0.000 0.000 0.286 124 I C -0.419 175.679 176.117 -0.032 0.000 1.091 124 I CA -0.448 60.845 61.300 -0.012 0.000 1.216 124 I CB 1.110 39.119 38.000 0.016 0.000 1.434 124 I HN 0.406 nan 8.210 nan 0.000 0.487 125 L N 7.618 128.803 121.223 -0.064 0.000 2.313 125 L HA 0.314 4.654 4.340 0.000 0.000 0.282 125 L C -0.329 176.516 176.870 -0.041 0.000 1.092 125 L CA 0.295 55.101 54.840 -0.056 0.000 0.831 125 L CB 0.427 42.442 42.059 -0.072 0.000 1.159 125 L HN 0.543 nan 8.230 nan 0.000 0.442 126 C N 6.679 125.953 119.300 -0.043 0.000 2.341 126 C HA 0.739 5.199 4.460 0.000 0.000 0.338 126 C C 0.273 175.222 174.990 -0.067 0.000 1.257 126 C CA -0.881 58.091 59.018 -0.077 0.000 1.883 126 C CB -0.066 27.598 27.740 -0.126 0.000 2.334 126 C HN 0.847 nan 8.230 nan 0.000 0.524 127 I N 0.445 120.971 120.570 -0.073 0.000 3.095 127 I HA 1.024 5.194 4.170 0.000 0.000 0.310 127 I C -0.250 175.811 176.117 -0.094 0.000 1.196 127 I CA -0.533 60.746 61.300 -0.035 0.000 0.985 127 I CB 2.306 40.334 38.000 0.047 0.000 1.250 127 I HN 0.834 nan 8.210 nan 0.000 0.446 128 G N 2.168 110.935 108.800 -0.054 0.000 2.368 128 G HA2 0.343 4.303 3.960 0.000 0.000 0.301 128 G HA3 0.343 4.303 3.960 0.000 0.000 0.301 128 G C -1.988 172.888 174.900 -0.039 0.000 1.640 128 G CA -0.665 44.363 45.100 -0.119 0.000 0.941 128 G HN 1.007 nan 8.290 nan 0.000 0.695 129 E N 0.256 120.474 120.200 0.030 0.000 2.222 129 E HA 0.691 5.041 4.350 0.000 0.000 0.272 129 E C 0.420 177.028 176.600 0.013 0.000 0.982 129 E CA -0.204 56.217 56.400 0.035 0.000 0.842 129 E CB 1.599 31.345 29.700 0.076 0.000 1.144 129 E HN 0.800 nan 8.360 nan 0.000 0.397 130 T N -0.205 114.356 114.554 0.013 0.000 2.816 130 T HA 0.129 4.479 4.350 0.000 0.000 0.282 130 T C 1.290 176.008 174.700 0.030 0.000 0.993 130 T CA -0.582 61.526 62.100 0.013 0.000 0.994 130 T CB 0.711 69.588 68.868 0.016 0.000 1.025 130 T HN 0.441 nan 8.240 nan 0.000 0.529 131 L N 0.759 122.001 121.223 0.031 0.000 2.012 131 L HA -0.009 4.331 4.340 0.000 0.000 0.210 131 L C 2.426 179.317 176.870 0.034 0.000 1.073 131 L CA 1.959 56.822 54.840 0.037 0.000 0.748 131 L CB -1.330 40.750 42.059 0.036 0.000 0.891 131 L HN 0.782 nan 8.230 nan 0.000 0.431 132 E N 0.192 120.410 120.200 0.029 0.000 2.058 132 E HA -0.230 4.120 4.350 0.000 0.000 0.194 132 E C 2.162 178.777 176.600 0.025 0.000 0.997 132 E CA 1.829 58.245 56.400 0.026 0.000 0.801 132 E CB -0.292 29.422 29.700 0.024 0.000 0.746 132 E HN 0.632 nan 8.360 nan 0.000 0.450 133 E N 0.073 120.289 120.200 0.027 0.000 2.150 133 E HA -0.182 4.168 4.350 0.000 0.000 0.193 133 E C 1.899 178.517 176.600 0.030 0.000 0.985 133 E CA 1.083 57.499 56.400 0.025 0.000 0.814 133 E CB -0.015 29.700 29.700 0.025 0.000 0.752 133 E HN -0.004 nan 8.360 nan 0.000 0.466 134 K N 1.800 122.224 120.400 0.040 0.000 2.001 134 K HA -0.140 4.180 4.320 0.000 0.000 0.208 134 K C 1.753 178.375 176.600 0.036 0.000 1.048 134 K CA 1.511 57.826 56.287 0.048 0.000 0.932 134 K CB 0.051 32.588 32.500 0.062 0.000 0.715 134 K HN -0.120 nan 8.250 nan 0.000 0.437 135 K N -0.196 120.224 120.400 0.033 0.000 2.147 135 K HA -0.048 4.272 4.320 0.000 0.000 0.205 135 K C 1.783 178.396 176.600 0.021 0.000 1.049 135 K CA 1.171 57.474 56.287 0.027 0.000 0.936 135 K CB -0.151 32.364 32.500 0.025 0.000 0.722 135 K HN 0.267 nan 8.250 nan 0.000 0.446 136 A N 0.655 123.487 122.820 0.020 0.000 2.235 136 A HA 0.153 4.473 4.320 0.000 0.000 0.208 136 A C 1.234 178.825 177.584 0.013 0.000 1.172 136 A CA 0.708 52.754 52.037 0.015 0.000 0.786 136 A CB -0.538 18.470 19.000 0.014 0.000 0.804 136 A HN 0.408 nan 8.150 nan 0.000 0.479 137 G N -0.282 108.528 108.800 0.015 0.000 2.249 137 G HA2 -0.254 3.706 3.960 0.000 0.000 0.273 137 G HA3 -0.254 3.706 3.960 0.000 0.000 0.273 137 G C 0.526 175.429 174.900 0.006 0.000 1.036 137 G CA 0.612 45.719 45.100 0.012 0.000 0.824 137 G HN 0.377 nan 8.290 nan 0.000 0.504 138 K N -0.198 120.207 120.400 0.009 0.000 2.399 138 K HA 0.181 4.501 4.320 0.000 0.000 0.204 138 K C 2.093 178.693 176.600 -0.000 0.000 1.023 138 K CA 0.608 56.895 56.287 0.001 0.000 1.127 138 K CB -0.033 32.469 32.500 0.003 0.000 0.856 138 K HN 0.335 nan 8.250 nan 0.000 0.514 139 T N 2.132 116.693 114.554 0.011 0.000 2.597 139 T HA -0.149 4.201 4.350 0.000 0.000 0.267 139 T C 1.900 176.591 174.700 -0.015 0.000 1.053 139 T CA 1.397 63.511 62.100 0.023 0.000 1.165 139 T CB -0.140 68.748 68.868 0.033 0.000 0.863 139 T HN 0.182 nan 8.240 nan 0.000 0.427 140 L N 0.522 121.716 121.223 -0.048 0.000 2.093 140 L HA -0.108 4.232 4.340 0.000 0.000 0.208 140 L C 2.400 179.184 176.870 -0.144 0.000 1.085 140 L CA 1.412 56.189 54.840 -0.106 0.000 0.755 140 L CB -0.727 41.272 42.059 -0.100 0.000 0.904 140 L HN 0.245 nan 8.230 nan 0.000 0.435 141 D N -0.314 120.030 120.400 -0.093 0.000 2.123 141 D HA -0.172 4.468 4.640 0.000 0.000 0.196 141 D C 2.250 178.499 176.300 -0.085 0.000 0.992 141 D CA 1.075 55.021 54.000 -0.090 0.000 0.833 141 D CB -0.140 40.632 40.800 -0.046 0.000 0.954 141 D HN 0.028 nan 8.370 nan 0.000 0.455 142 V N 0.744 120.627 119.914 -0.052 0.000 2.270 142 V HA -0.210 3.910 4.120 0.000 0.000 0.245 142 V C 2.649 178.719 176.094 -0.040 0.000 1.043 142 V CA 1.677 63.960 62.300 -0.028 0.000 1.014 142 V CB -0.656 31.170 31.823 0.005 0.000 0.645 142 V HN 0.243 nan 8.190 nan 0.000 0.447 143 V N -1.449 118.435 119.914 -0.049 0.000 2.407 143 V HA -0.234 3.886 4.120 0.000 0.000 0.248 143 V C 2.118 178.121 176.094 -0.152 0.000 1.055 143 V CA 2.095 64.365 62.300 -0.050 0.000 1.049 143 V CB -0.925 30.885 31.823 -0.023 0.000 0.662 143 V HN 0.599 nan 8.190 nan 0.000 0.455 144 E N 0.559 120.562 120.200 -0.329 0.000 2.072 144 E HA -0.198 4.152 4.350 0.000 0.000 0.191 144 E C 2.421 178.909 176.600 -0.187 0.000 0.985 144 E CA 1.367 57.410 56.400 -0.595 0.000 0.801 144 E CB -0.198 28.990 29.700 -0.854 0.000 0.750 144 E HN 0.675 nan 8.360 nan 0.000 0.452 145 R N 1.151 121.590 120.500 -0.101 0.000 2.073 145 R HA -0.189 4.151 4.340 0.000 0.000 0.234 145 R C 2.177 178.494 176.300 0.028 0.000 1.134 145 R CA 1.654 57.746 56.100 -0.013 0.000 0.952 145 R CB -0.011 30.283 30.300 -0.010 0.000 0.850 145 R HN 0.155 nan 8.270 nan 0.000 0.433 146 Q N 0.242 120.054 119.800 0.020 0.000 2.084 146 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 146 Q C 2.282 178.335 176.000 0.088 0.000 0.978 146 Q CA 1.752 57.583 55.803 0.048 0.000 0.844 146 Q CB -0.070 28.689 28.738 0.035 0.000 0.898 146 Q HN 0.402 nan 8.270 nan 0.000 0.426 147 L N 0.249 121.541 121.223 0.116 0.000 2.072 147 L HA -0.173 4.167 4.340 0.000 0.000 0.205 147 L C 1.895 178.904 176.870 0.231 0.000 1.079 147 L CA 1.027 55.995 54.840 0.213 0.000 0.752 147 L CB -0.406 41.840 42.059 0.312 0.000 0.906 147 L HN 0.294 nan 8.230 nan 0.000 0.436 148 N N -0.112 118.721 118.700 0.222 0.000 2.104 148 N HA -0.214 4.526 4.740 0.000 0.000 0.190 148 N C 1.930 177.518 175.510 0.131 0.000 1.024 148 N CA 1.156 54.321 53.050 0.192 0.000 0.853 148 N CB -0.151 38.442 38.487 0.176 0.000 1.008 148 N HN 0.329 nan 8.380 nan 0.000 0.424 149 A N 0.586 123.471 122.820 0.109 0.000 1.908 149 A HA -0.127 4.193 4.320 0.000 0.000 0.218 149 A C 2.357 179.997 177.584 0.093 0.000 1.181 149 A CA 1.316 53.406 52.037 0.087 0.000 0.627 149 A CB -0.783 18.262 19.000 0.075 0.000 0.818 149 A HN 0.128 nan 8.150 nan 0.000 0.445 150 V N -0.004 119.980 119.914 0.117 0.000 2.427 150 V HA -0.216 3.904 4.120 0.000 0.000 0.248 150 V C 2.459 178.653 176.094 0.166 0.000 1.051 150 V CA 1.761 64.134 62.300 0.122 0.000 1.048 150 V CB -0.737 31.175 31.823 0.148 0.000 0.666 150 V HN 0.566 nan 8.190 nan 0.000 0.456 151 L N -0.283 121.059 121.223 0.198 0.000 2.265 151 L HA -0.120 4.220 4.340 0.000 0.000 0.215 151 L C 2.568 179.500 176.870 0.103 0.000 1.117 151 L CA 1.003 55.943 54.840 0.167 0.000 0.782 151 L CB -0.529 41.583 42.059 0.088 0.000 0.914 151 L HN 0.335 nan 8.230 nan 0.000 0.441 152 E N 0.006 120.258 120.200 0.086 0.000 2.208 152 E HA -0.138 4.212 4.350 0.000 0.000 0.193 152 E C 1.738 178.369 176.600 0.053 0.000 0.988 152 E CA 0.872 57.308 56.400 0.060 0.000 0.828 152 E CB 0.180 29.913 29.700 0.054 0.000 0.763 152 E HN 0.513 nan 8.360 nan 0.000 0.478 153 E N -0.240 119.996 120.200 0.059 0.000 2.434 153 E HA 0.110 4.460 4.350 0.000 0.000 0.207 153 E C 0.176 176.801 176.600 0.041 0.000 0.929 153 E CA 0.123 56.547 56.400 0.041 0.000 1.001 153 E CB 1.275 30.990 29.700 0.026 0.000 1.016 153 E HN -0.064 nan 8.360 nan 0.000 0.502 154 V N 2.925 122.885 119.914 0.076 0.000 2.444 154 V HA 0.237 4.357 4.120 0.000 0.000 0.294 154 V C 0.669 176.890 176.094 0.211 0.000 1.022 154 V CA -0.506 61.849 62.300 0.090 0.000 0.850 154 V CB 2.055 33.871 31.823 -0.013 0.000 0.992 154 V HN -0.073 nan 8.190 nan 0.000 0.426 155 K N 1.270 121.759 120.400 0.149 0.000 2.370 155 K HA 0.236 4.556 4.320 0.000 0.000 0.194 155 K C 0.149 176.857 176.600 0.180 0.000 1.070 155 K CA 0.125 56.493 56.287 0.135 0.000 0.998 155 K CB 0.521 33.056 32.500 0.058 0.000 0.911 155 K HN 0.645 nan 8.250 nan 0.000 0.533 156 D N -0.065 120.451 120.400 0.193 0.000 2.381 156 D HA 0.187 4.827 4.640 0.000 0.000 0.235 156 D C -0.637 175.819 176.300 0.259 0.000 1.068 156 D CA -0.630 53.479 54.000 0.183 0.000 0.832 156 D CB 0.519 41.359 40.800 0.066 0.000 1.101 156 D HN -0.209 nan 8.370 nan 0.000 0.515 157 F N 1.929 121.858 119.950 -0.035 0.000 2.639 157 F HA 0.129 4.656 4.527 0.000 0.000 0.300 157 F C 2.168 177.948 175.800 -0.033 0.000 1.109 157 F CA -0.138 57.841 58.000 -0.035 0.000 1.335 157 F CB 0.036 39.015 39.000 -0.035 0.000 1.014 157 F HN 0.302 nan 8.300 nan 0.000 0.537 158 T N -0.819 113.800 114.554 0.107 0.000 2.720 158 T HA -0.270 4.080 4.350 0.000 0.000 0.268 158 T C 1.665 176.377 174.700 0.020 0.000 1.037 158 T CA 1.506 63.639 62.100 0.054 0.000 1.144 158 T CB -0.283 68.602 68.868 0.027 0.000 0.864 158 T HN 0.342 nan 8.240 nan 0.000 0.444 159 N N 0.971 119.654 118.700 -0.029 0.000 2.327 159 N HA 0.228 4.968 4.740 0.000 0.000 0.231 159 N C -1.005 174.457 175.510 -0.080 0.000 1.130 159 N CA -0.259 52.752 53.050 -0.066 0.000 0.845 159 N CB 0.322 38.735 38.487 -0.124 0.000 1.073 159 N HN 0.092 nan 8.380 nan 0.000 0.496 160 V N 1.178 121.052 119.914 -0.066 0.000 2.769 160 V HA 0.473 4.593 4.120 0.000 0.000 0.312 160 V C -0.243 175.811 176.094 -0.067 0.000 1.061 160 V CA -0.844 61.388 62.300 -0.113 0.000 0.931 160 V CB 1.843 33.472 31.823 -0.324 0.000 1.010 160 V HN -0.023 nan 8.190 nan 0.000 0.433 161 V N 1.764 121.599 119.914 -0.132 0.000 2.709 161 V HA 0.807 4.927 4.120 0.000 0.000 0.308 161 V C -0.809 175.189 176.094 -0.159 0.000 1.062 161 V CA -0.691 61.470 62.300 -0.232 0.000 0.901 161 V CB 1.769 33.204 31.823 -0.647 0.000 1.003 161 V HN 0.498 nan 8.190 nan 0.000 0.425 162 V N 3.873 123.729 119.914 -0.098 0.000 2.427 162 V HA 0.837 4.957 4.120 0.000 0.000 0.286 162 V C 0.673 176.715 176.094 -0.086 0.000 1.034 162 V CA 0.176 62.445 62.300 -0.050 0.000 0.893 162 V CB 1.487 33.324 31.823 0.024 0.000 0.982 162 V HN 1.357 nan 8.190 nan 0.000 0.452 163 A N 4.727 127.507 122.820 -0.067 0.000 2.287 163 A HA 0.653 4.973 4.320 0.000 0.000 0.317 163 A C -1.114 176.442 177.584 -0.047 0.000 1.220 163 A CA -0.487 51.513 52.037 -0.061 0.000 0.835 163 A CB 0.463 19.425 19.000 -0.063 0.000 1.180 163 A HN 0.831 nan 8.150 nan 0.000 0.500 164 Y N 2.069 122.290 120.300 -0.133 0.000 2.350 164 Y HA 0.436 4.986 4.550 0.000 0.000 0.340 164 Y C -0.022 175.816 175.900 -0.104 0.000 1.006 164 Y CA -0.255 57.786 58.100 -0.098 0.000 1.166 164 Y CB 0.796 39.214 38.460 -0.069 0.000 1.168 164 Y HN 0.687 nan 8.280 nan 0.000 0.502 165 E N 8.844 128.496 120.200 -0.914 0.000 2.113 165 E HA 0.234 4.584 4.350 0.000 0.000 0.273 165 E C -2.525 173.494 176.600 -0.968 0.000 0.924 165 E CA -2.305 53.620 56.400 -0.792 0.000 0.764 165 E CB 1.188 30.578 29.700 -0.517 0.000 1.104 165 E HN 0.461 nan 8.360 nan 0.000 0.406 166 P HA 0.053 nan 4.420 nan 0.000 0.238 166 P C 0.263 177.479 177.300 -0.141 0.000 1.794 166 P CA -0.069 62.865 63.100 -0.276 0.000 1.088 166 P CB 0.120 31.872 31.700 0.088 0.000 1.923 170 I N 1.207 121.797 120.570 0.033 0.000 2.297 170 I HA 0.477 4.647 4.170 0.000 0.000 0.291 170 I C 1.446 177.588 176.117 0.043 0.000 1.033 170 I CA 0.504 61.824 61.300 0.034 0.000 1.253 170 I CB 1.177 39.187 38.000 0.018 0.000 1.396 170 I HN 0.589 nan 8.210 nan 0.000 0.476 171 G N 4.160 112.987 108.800 0.046 0.000 2.233 171 G HA2 -0.326 3.634 3.960 0.000 0.000 0.270 171 G HA3 -0.326 3.634 3.960 0.000 0.000 0.270 171 G C 0.689 175.614 174.900 0.041 0.000 1.011 171 G CA 0.881 46.007 45.100 0.044 0.000 0.762 171 G HN 0.750 nan 8.290 nan 0.000 0.511 172 T N -3.747 110.831 114.554 0.042 0.000 3.044 172 T HA 0.472 4.822 4.350 0.000 0.000 0.260 172 T C 2.138 176.861 174.700 0.038 0.000 1.019 172 T CA 1.313 63.437 62.100 0.039 0.000 0.921 172 T CB 0.700 69.593 68.868 0.041 0.000 1.053 172 T HN 2.057 nan 8.240 nan 0.000 0.533 173 G N 1.392 110.216 108.800 0.040 0.000 2.143 173 G HA2 -0.194 3.766 3.960 0.000 0.000 0.249 173 G HA3 -0.194 3.766 3.960 0.000 0.000 0.249 173 G C -0.144 174.782 174.900 0.044 0.000 0.981 173 G CA 0.284 45.407 45.100 0.039 0.000 0.665 173 G HN 0.629 nan 8.290 nan 0.000 0.528 174 L N -0.084 121.170 121.223 0.052 0.000 2.334 174 L HA 0.872 5.212 4.340 0.000 0.000 0.270 174 L C 0.435 177.351 176.870 0.076 0.000 1.018 174 L CA -0.609 54.267 54.840 0.060 0.000 0.811 174 L CB 2.090 44.187 42.059 0.062 0.000 1.271 174 L HN 0.361 nan 8.230 nan 0.000 0.443 175 A N 1.154 124.024 122.820 0.084 0.000 2.398 175 A HA 0.828 5.148 4.320 0.000 0.000 0.301 175 A C -0.653 177.009 177.584 0.130 0.000 1.041 175 A CA -0.488 51.615 52.037 0.109 0.000 0.711 175 A CB 1.589 20.644 19.000 0.091 0.000 1.240 175 A HN 0.735 nan 8.150 nan 0.000 0.420 176 A N 1.547 124.483 122.820 0.195 0.000 2.316 176 A HA 0.784 5.104 4.320 0.000 0.000 0.284 176 A C 0.685 178.373 177.584 0.172 0.000 1.115 176 A CA 0.367 52.540 52.037 0.228 0.000 0.812 176 A CB 0.157 19.392 19.000 0.391 0.000 1.064 176 A HN 1.690 nan 8.150 nan 0.000 0.489 177 T N -1.069 113.536 114.554 0.085 0.000 2.938 177 T HA 0.599 4.949 4.350 0.000 0.000 0.285 177 T C -2.353 172.254 174.700 -0.156 0.000 1.028 177 T CA -1.753 60.320 62.100 -0.044 0.000 1.005 177 T CB 1.360 70.192 68.868 -0.059 0.000 1.157 177 T HN 0.222 nan 8.240 nan 0.000 0.550 178 P HA 0.006 nan 4.420 nan 0.000 0.220 178 P C 1.050 178.212 177.300 -0.229 0.000 1.148 178 P CA 0.853 63.597 63.100 -0.593 0.000 0.803 178 P CB 0.088 31.287 31.700 -0.835 0.000 0.782 179 E N -0.691 119.412 120.200 -0.161 0.000 2.107 179 E HA -0.142 4.208 4.350 0.000 0.000 0.191 179 E C 1.723 178.297 176.600 -0.043 0.000 0.982 179 E CA 1.011 57.358 56.400 -0.088 0.000 0.809 179 E CB -0.930 28.729 29.700 -0.068 0.000 0.756 179 E HN 0.226 nan 8.360 nan 0.000 0.459 180 D N 0.204 120.595 120.400 -0.015 0.000 2.097 180 D HA -0.139 4.501 4.640 0.000 0.000 0.195 180 D C 1.836 178.169 176.300 0.054 0.000 0.989 180 D CA 1.563 55.588 54.000 0.042 0.000 0.827 180 D CB -0.309 40.555 40.800 0.107 0.000 0.966 180 D HN 0.192 nan 8.370 nan 0.000 0.456 181 A N 0.842 123.693 122.820 0.051 0.000 1.865 181 A HA -0.260 4.060 4.320 0.000 0.000 0.217 181 A C 2.180 179.697 177.584 -0.112 0.000 1.191 181 A CA 2.235 54.288 52.037 0.027 0.000 0.623 181 A CB -0.822 18.106 19.000 -0.119 0.000 0.826 181 A HN 0.184 nan 8.150 nan 0.000 0.444 182 Q N 0.297 120.029 119.800 -0.114 0.000 2.096 182 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 182 Q C 1.418 177.410 176.000 -0.012 0.000 0.982 182 Q CA 2.403 58.158 55.803 -0.080 0.000 0.850 182 Q CB -0.478 28.224 28.738 -0.060 0.000 0.901 182 Q HN 0.636 nan 8.270 nan 0.000 0.422 183 D N -0.322 120.070 120.400 -0.013 0.000 2.084 183 D HA -0.149 4.491 4.640 0.000 0.000 0.194 183 D C 1.830 178.125 176.300 -0.008 0.000 0.990 183 D CA 1.338 55.334 54.000 -0.006 0.000 0.826 183 D CB -0.301 40.493 40.800 -0.010 0.000 0.971 183 D HN 0.363 nan 8.370 nan 0.000 0.453 184 I N 0.603 121.152 120.570 -0.035 0.000 2.439 184 I HA -0.187 3.983 4.170 0.000 0.000 0.251 184 I C 2.081 178.167 176.117 -0.051 0.000 1.139 184 I CA 1.445 62.669 61.300 -0.126 0.000 1.438 184 I CB -0.266 37.490 38.000 -0.407 0.000 1.085 184 I HN 0.086 nan 8.210 nan 0.000 0.427 185 H N -0.114 118.884 119.070 -0.119 0.000 2.353 185 H HA -0.082 4.474 4.556 0.000 0.000 0.300 185 H C 2.184 177.498 175.328 -0.022 0.000 1.090 185 H CA 1.068 57.089 56.048 -0.046 0.000 1.327 185 H CB 0.035 29.804 29.762 0.012 0.000 1.383 185 H HN 0.455 nan 8.280 nan 0.000 0.508 186 A N 0.653 123.541 122.820 0.113 0.000 1.877 186 A HA -0.171 4.149 4.320 0.000 0.000 0.216 186 A C 2.620 180.229 177.584 0.041 0.000 1.186 186 A CA 1.767 53.840 52.037 0.060 0.000 0.620 186 A CB -0.594 18.428 19.000 0.036 0.000 0.822 186 A HN 0.264 nan 8.150 nan 0.000 0.443 187 S N -0.257 115.457 115.700 0.023 0.000 2.368 187 S HA -0.102 4.368 4.470 0.000 0.000 0.225 187 S C 1.802 176.434 174.600 0.054 0.000 1.030 187 S CA 1.448 59.661 58.200 0.023 0.000 0.999 187 S CB -0.481 62.711 63.200 -0.015 0.000 0.844 187 S HN 0.535 nan 8.310 nan 0.000 0.459 188 I N 0.987 121.573 120.570 0.026 0.000 2.226 188 I HA -0.183 3.987 4.170 0.000 0.000 0.245 188 I C 2.727 178.901 176.117 0.095 0.000 1.100 188 I CA 1.154 62.492 61.300 0.063 0.000 1.374 188 I CB -0.272 37.719 38.000 -0.016 0.000 1.057 188 I HN 0.198 nan 8.210 nan 0.000 0.413 189 R N 1.331 121.860 120.500 0.047 0.000 2.075 189 R HA -0.214 4.126 4.340 0.000 0.000 0.232 189 R C 2.357 178.665 176.300 0.014 0.000 1.126 189 R CA 1.587 57.700 56.100 0.022 0.000 0.963 189 R CB -0.103 30.211 30.300 0.024 0.000 0.858 189 R HN 0.224 nan 8.270 nan 0.000 0.435 190 K N -0.366 120.059 120.400 0.041 0.000 2.057 190 K HA -0.189 4.131 4.320 0.000 0.000 0.207 190 K C 1.927 178.553 176.600 0.043 0.000 1.049 190 K CA 1.502 57.808 56.287 0.032 0.000 0.931 190 K CB -0.279 32.248 32.500 0.046 0.000 0.714 190 K HN 0.135 nan 8.250 nan 0.000 0.440 191 F N 1.753 121.676 119.950 -0.045 0.000 2.102 191 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 191 F C 1.640 177.396 175.800 -0.072 0.000 1.105 191 F CA 1.347 59.317 58.000 -0.049 0.000 1.239 191 F CB -0.266 38.709 39.000 -0.042 0.000 0.991 191 F HN -0.042 nan 8.300 nan 0.000 0.474 192 L N -0.039 121.044 121.223 -0.233 0.000 2.191 192 L HA -0.151 4.189 4.340 0.000 0.000 0.212 192 L C 2.719 179.383 176.870 -0.343 0.000 1.103 192 L CA 0.925 55.532 54.840 -0.387 0.000 0.769 192 L CB -1.137 40.785 42.059 -0.227 0.000 0.908 192 L HN 0.291 nan 8.230 nan 0.000 0.438 193 A N 0.138 122.827 122.820 -0.218 0.000 1.930 193 A HA -0.186 4.134 4.320 0.000 0.000 0.217 193 A C 2.494 179.964 177.584 -0.190 0.000 1.175 193 A CA 1.726 53.663 52.037 -0.166 0.000 0.627 193 A CB -0.530 18.413 19.000 -0.095 0.000 0.815 193 A HN 0.502 nan 8.150 nan 0.000 0.443 194 S N -1.074 114.486 115.700 -0.232 0.000 2.481 194 S HA -0.018 4.452 4.470 0.000 0.000 0.231 194 S C 1.560 176.000 174.600 -0.267 0.000 0.996 194 S CA 1.086 59.158 58.200 -0.213 0.000 0.942 194 S CB -0.005 63.086 63.200 -0.181 0.000 0.768 194 S HN 0.451 nan 8.310 nan 0.000 0.520 195 K N 0.530 120.703 120.400 -0.378 0.000 2.365 195 K HA 0.421 4.741 4.320 0.000 0.000 0.195 195 K C 1.347 177.790 176.600 -0.262 0.000 1.079 195 K CA 0.356 56.435 56.287 -0.347 0.000 0.979 195 K CB 0.026 32.226 32.500 -0.500 0.000 0.929 195 K HN 0.404 nan 8.250 nan 0.000 0.523 196 L N -0.390 120.671 121.223 -0.270 0.000 2.920 196 L HA 0.288 4.628 4.340 0.000 0.000 0.257 196 L C 0.350 177.130 176.870 -0.150 0.000 1.150 196 L CA -0.091 54.619 54.840 -0.216 0.000 0.959 196 L CB 0.845 42.729 42.059 -0.293 0.000 1.321 196 L HN 0.196 nan 8.230 nan 0.000 0.555 197 G N 0.322 109.036 108.800 -0.142 0.000 2.675 197 G HA2 -0.192 3.768 3.960 0.000 0.000 0.686 197 G HA3 -0.192 3.768 3.960 0.000 0.000 0.686 197 G C -0.271 174.575 174.900 -0.090 0.000 1.215 197 G CA -0.407 44.633 45.100 -0.099 0.000 0.777 197 G HN 0.017 nan 8.290 nan 0.000 0.638 198 D N 0.268 120.627 120.400 -0.067 0.000 2.123 198 D HA -0.109 4.531 4.640 0.000 0.000 0.196 198 D C 2.231 178.505 176.300 -0.044 0.000 0.992 198 D CA 1.607 55.576 54.000 -0.052 0.000 0.833 198 D CB 0.019 40.797 40.800 -0.037 0.000 0.954 198 D HN 0.628 nan 8.370 nan 0.000 0.455 199 K N 0.687 121.064 120.400 -0.039 0.000 1.991 199 K HA -0.140 4.180 4.320 0.000 0.000 0.212 199 K C 2.081 178.664 176.600 -0.028 0.000 1.049 199 K CA 1.522 57.792 56.287 -0.027 0.000 0.932 199 K CB -0.118 32.369 32.500 -0.022 0.000 0.717 199 K HN 0.024 nan 8.250 nan 0.000 0.441 200 A N 0.920 123.714 122.820 -0.043 0.000 1.908 200 A HA -0.126 4.194 4.320 0.000 0.000 0.218 200 A C 2.327 179.879 177.584 -0.052 0.000 1.181 200 A CA 2.008 54.019 52.037 -0.043 0.000 0.627 200 A CB -0.895 18.062 19.000 -0.071 0.000 0.818 200 A HN 0.526 nan 8.150 nan 0.000 0.445 201 A N 0.251 123.025 122.820 -0.077 0.000 1.972 201 A HA -0.085 4.235 4.320 0.000 0.000 0.219 201 A C 2.442 180.008 177.584 -0.031 0.000 1.169 201 A CA 2.243 54.236 52.037 -0.074 0.000 0.635 201 A CB -0.873 18.075 19.000 -0.087 0.000 0.810 201 A HN 1.052 nan 8.150 nan 0.000 0.446 202 S N -0.358 115.329 115.700 -0.021 0.000 2.489 202 S HA -0.054 4.416 4.470 0.000 0.000 0.228 202 S C 1.259 175.865 174.600 0.010 0.000 0.995 202 S CA 1.096 59.295 58.200 -0.002 0.000 0.934 202 S CB -0.251 62.947 63.200 -0.003 0.000 0.771 202 S HN 0.695 nan 8.310 nan 0.000 0.522 203 E N 0.225 120.431 120.200 0.009 0.000 2.452 203 E HA 0.266 4.616 4.350 0.000 0.000 0.197 203 E C -0.129 176.491 176.600 0.032 0.000 1.022 203 E CA -0.324 56.090 56.400 0.024 0.000 0.890 203 E CB 0.124 29.838 29.700 0.023 0.000 0.918 203 E HN 0.385 nan 8.360 nan 0.000 0.496 204 L N 2.076 123.314 121.223 0.025 0.000 2.360 204 L HA 0.166 4.506 4.340 0.000 0.000 0.276 204 L C -0.334 176.547 176.870 0.020 0.000 1.121 204 L CA -0.172 54.689 54.840 0.034 0.000 0.845 204 L CB 0.398 42.478 42.059 0.035 0.000 1.143 204 L HN -0.252 nan 8.230 nan 0.000 0.452 205 R N 5.408 125.904 120.500 -0.006 0.000 2.298 205 R HA 0.491 4.831 4.340 0.000 0.000 0.310 205 R C -0.796 175.467 176.300 -0.061 0.000 1.068 205 R CA 0.196 56.278 56.100 -0.030 0.000 0.957 205 R CB 0.378 30.624 30.300 -0.091 0.000 1.003 205 R HN 0.625 nan 8.270 nan 0.000 0.454 206 I N 5.507 126.067 120.570 -0.018 0.000 2.382 206 I HA 0.264 4.434 4.170 0.000 0.000 0.286 206 I C -0.456 175.665 176.117 0.007 0.000 1.002 206 I CA -0.591 60.666 61.300 -0.071 0.000 1.135 206 I CB 0.983 38.909 38.000 -0.123 0.000 1.288 206 I HN 0.293 nan 8.210 nan 0.000 0.448 207 L N 5.763 126.969 121.223 -0.028 0.000 2.325 207 L HA 0.377 4.717 4.340 0.000 0.000 0.279 207 L C -0.535 176.484 176.870 0.248 0.000 1.054 207 L CA -0.920 53.965 54.840 0.074 0.000 0.804 207 L CB 0.767 42.827 42.059 0.001 0.000 1.200 207 L HN 0.435 nan 8.230 nan 0.000 0.436 208 Y N 1.110 121.510 120.300 0.167 0.000 2.436 208 Y HA 0.377 4.927 4.550 0.000 0.000 0.343 208 Y C 0.888 176.908 175.900 0.201 0.000 1.008 208 Y CA -0.790 57.463 58.100 0.255 0.000 1.241 208 Y CB 1.386 39.828 38.460 -0.030 0.000 1.153 208 Y HN 0.620 nan 8.280 nan 0.000 0.521 209 G N 4.213 112.781 108.800 -0.387 0.000 3.502 209 G HA2 0.298 4.258 3.960 0.000 0.000 0.267 209 G HA3 0.298 4.258 3.960 0.000 0.000 0.267 209 G C 0.528 175.095 174.900 -0.555 0.000 1.090 209 G CA 0.151 45.032 45.100 -0.364 0.000 0.795 209 G HN 0.979 nan 8.290 nan 0.000 0.535 210 G N -0.018 108.071 108.800 -1.186 0.000 2.525 210 G HA2 0.359 4.319 3.960 0.000 0.000 0.287 210 G HA3 0.359 4.319 3.960 0.000 0.000 0.287 210 G C 0.276 175.045 174.900 -0.218 0.000 1.350 210 G CA -0.116 44.588 45.100 -0.660 0.000 1.039 210 G HN 0.239 nan 8.290 nan 0.000 0.513 211 S N -0.465 115.277 115.700 0.070 0.000 2.571 211 S HA 0.419 4.889 4.470 0.000 0.000 0.297 211 S C 0.281 175.005 174.600 0.207 0.000 1.234 211 S CA 0.096 58.372 58.200 0.126 0.000 1.120 211 S CB -0.787 62.500 63.200 0.144 0.000 0.923 211 S HN 1.149 nan 8.310 nan 0.000 0.504 212 A N 5.166 128.035 122.820 0.082 0.000 2.343 212 A HA 0.733 5.053 4.320 0.000 0.000 0.308 212 A C -0.333 177.208 177.584 -0.072 0.000 1.092 212 A CA -0.960 51.053 52.037 -0.041 0.000 0.751 212 A CB 1.010 19.870 19.000 -0.234 0.000 1.203 212 A HN 0.950 nan 8.150 nan 0.000 0.452 213 N N 0.487 119.147 118.700 -0.066 0.000 3.157 213 N HA 0.546 5.286 4.740 0.000 0.000 0.291 213 N C 0.938 176.430 175.510 -0.030 0.000 1.515 213 N CA -0.155 52.880 53.050 -0.023 0.000 0.807 213 N CB 0.332 38.833 38.487 0.022 0.000 1.672 213 N HN 0.379 nan 8.380 nan 0.000 0.592 214 G N -0.518 108.286 108.800 0.007 0.000 2.450 214 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 214 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 214 G C 0.915 175.828 174.900 0.021 0.000 1.130 214 G CA 1.132 46.239 45.100 0.013 0.000 0.760 214 G HN 0.504 nan 8.290 nan 0.000 0.557 215 S N 1.316 117.033 115.700 0.028 0.000 2.387 215 S HA -0.110 4.360 4.470 0.000 0.000 0.226 215 S C 2.097 176.728 174.600 0.052 0.000 1.026 215 S CA 1.417 59.639 58.200 0.036 0.000 0.972 215 S CB -0.175 63.045 63.200 0.034 0.000 0.814 215 S HN 0.749 nan 8.310 nan 0.000 0.477 216 N N 1.260 120.005 118.700 0.076 0.000 2.254 216 N HA 0.300 5.040 4.740 0.000 0.000 0.190 216 N C 1.202 176.857 175.510 0.243 0.000 1.107 216 N CA 0.698 53.829 53.050 0.135 0.000 0.869 216 N CB -0.388 38.209 38.487 0.184 0.000 0.983 216 N HN 0.202 nan 8.380 nan 0.000 0.487 217 A N 0.788 123.687 122.820 0.132 0.000 1.917 217 A HA -0.117 4.203 4.320 0.000 0.000 0.219 217 A C 2.174 179.994 177.584 0.393 0.000 1.182 217 A CA 1.783 53.910 52.037 0.150 0.000 0.633 217 A CB -1.122 17.832 19.000 -0.076 0.000 0.819 217 A HN 0.194 nan 8.150 nan 0.000 0.448 218 V N 1.020 121.061 119.914 0.213 0.000 2.568 218 V HA -0.203 3.917 4.120 0.000 0.000 0.253 218 V C 2.681 178.852 176.094 0.129 0.000 1.072 218 V CA 2.861 65.254 62.300 0.155 0.000 1.084 218 V CB -0.971 30.896 31.823 0.074 0.000 0.676 218 V HN 0.863 nan 8.190 nan 0.000 0.469 219 T N -3.353 111.259 114.554 0.096 0.000 3.098 219 T HA -0.071 4.279 4.350 0.000 0.000 0.266 219 T C 1.226 175.791 174.700 -0.225 0.000 1.145 219 T CA 1.251 63.286 62.100 -0.108 0.000 1.092 219 T CB -0.543 68.173 68.868 -0.252 0.000 0.908 219 T HN 0.520 nan 8.240 nan 0.000 0.526 220 F N 1.356 121.361 119.950 0.093 0.000 2.678 220 F HA 0.356 4.883 4.527 0.000 0.000 0.305 220 F C 2.078 177.900 175.800 0.035 0.000 1.090 220 F CA -0.669 57.373 58.000 0.069 0.000 1.272 220 F CB 0.172 39.291 39.000 0.198 0.000 1.060 220 F HN 0.180 nan 8.300 nan 0.000 0.576 221 K N -0.060 120.449 120.400 0.183 0.000 2.211 221 K HA -0.161 4.159 4.320 0.000 0.000 0.204 221 K C 0.333 176.935 176.600 0.004 0.000 1.047 221 K CA 1.980 58.303 56.287 0.060 0.000 0.935 221 K CB -0.210 32.299 32.500 0.016 0.000 0.728 221 K HN 0.118 nan 8.250 nan 0.000 0.452 222 D N 0.691 121.092 120.400 0.002 0.000 2.388 222 D HA 0.066 4.706 4.640 0.000 0.000 0.221 222 D C -0.525 175.766 176.300 -0.015 0.000 1.133 222 D CA 0.097 54.087 54.000 -0.017 0.000 0.831 222 D CB 0.488 41.272 40.800 -0.027 0.000 0.962 222 D HN 0.067 nan 8.370 nan 0.000 0.502 223 K N 1.130 121.530 120.400 0.000 0.000 2.263 223 K HA 0.362 4.682 4.320 0.000 0.000 0.282 223 K C 0.955 177.554 176.600 -0.001 0.000 1.089 223 K CA -0.323 55.958 56.287 -0.009 0.000 0.907 223 K CB 1.387 33.885 32.500 -0.004 0.000 1.148 223 K HN -0.114 nan 8.250 nan 0.000 0.470 224 A N 3.149 125.968 122.820 -0.001 0.000 1.958 224 A HA -0.209 4.111 4.320 0.000 0.000 0.221 224 A C 0.945 178.548 177.584 0.032 0.000 1.178 224 A CA 1.926 53.969 52.037 0.011 0.000 0.642 224 A CB -0.196 18.809 19.000 0.008 0.000 0.816 224 A HN 0.683 nan 8.150 nan 0.000 0.453 225 D N -1.487 118.936 120.400 0.039 0.000 2.340 225 D HA 0.260 4.900 4.640 0.000 0.000 0.217 225 D C -0.448 175.950 176.300 0.162 0.000 1.081 225 D CA 0.035 54.091 54.000 0.092 0.000 0.842 225 D CB 0.549 41.413 40.800 0.108 0.000 0.934 225 D HN 0.147 nan 8.370 nan 0.000 0.511 226 V N 1.850 121.796 119.914 0.054 0.000 2.318 226 V HA 0.109 4.229 4.120 0.000 0.000 0.271 226 V C 0.177 176.307 176.094 0.060 0.000 1.030 226 V CA -0.358 61.949 62.300 0.011 0.000 0.844 226 V CB 1.435 33.163 31.823 -0.159 0.000 1.015 226 V HN 0.081 nan 8.190 nan 0.000 0.460 227 D N 3.842 124.308 120.400 0.110 0.000 2.363 227 D HA 0.388 5.028 4.640 0.000 0.000 0.214 227 D C 0.884 177.266 176.300 0.137 0.000 1.093 227 D CA 0.849 54.937 54.000 0.146 0.000 0.837 227 D CB 1.494 42.364 40.800 0.116 0.000 0.948 227 D HN 0.747 nan 8.370 nan 0.000 0.507 228 G N -0.176 108.562 108.800 -0.104 0.000 2.350 228 G HA2 0.293 4.253 3.960 0.000 0.000 0.276 228 G HA3 0.293 4.253 3.960 0.000 0.000 0.276 228 G C -1.788 172.725 174.900 -0.645 0.000 1.313 228 G CA -1.021 43.820 45.100 -0.432 0.000 0.903 228 G HN 0.030 nan 8.290 nan 0.000 0.490 229 F N -1.202 118.744 119.950 -0.006 0.000 2.643 229 F HA 0.750 5.277 4.527 -0.000 0.000 0.314 229 F C -0.476 175.367 175.800 0.072 0.000 1.096 229 F CA -0.876 57.152 58.000 0.047 0.000 0.953 229 F CB 2.281 41.299 39.000 0.030 0.000 1.345 229 F HN 0.458 nan 8.300 nan 0.000 0.468 230 L N 2.934 124.313 121.223 0.260 0.000 2.384 230 L HA 0.602 4.942 4.340 0.000 0.000 0.261 230 L C -1.044 175.917 176.870 0.153 0.000 1.024 230 L CA -0.542 54.403 54.840 0.174 0.000 0.899 230 L CB 0.561 42.674 42.059 0.090 0.000 1.243 230 L HN 0.369 nan 8.230 nan 0.000 0.449 231 V N 4.364 124.394 119.914 0.193 0.000 2.715 231 V HA 0.493 4.613 4.120 0.000 0.000 0.299 231 V C 1.216 177.363 176.094 0.089 0.000 1.054 231 V CA 0.469 62.856 62.300 0.144 0.000 1.077 231 V CB 0.689 32.659 31.823 0.245 0.000 0.972 231 V HN 0.813 nan 8.190 nan 0.000 0.484 232 G N 2.796 111.630 108.800 0.056 0.000 3.372 232 G HA2 0.338 4.298 3.960 0.000 0.000 0.178 232 G HA3 0.338 4.298 3.960 0.000 0.000 0.178 232 G C 1.338 176.243 174.900 0.009 0.000 1.817 232 G CA 0.265 45.390 45.100 0.041 0.000 0.996 232 G HN 0.942 nan 8.290 nan 0.000 0.559 233 G N 0.477 109.277 108.800 -0.001 0.000 2.485 233 G HA2 0.051 4.011 3.960 0.000 0.000 0.221 233 G HA3 0.051 4.011 3.960 0.000 0.000 0.221 233 G C 1.854 176.718 174.900 -0.059 0.000 1.115 233 G CA 1.691 46.770 45.100 -0.034 0.000 0.751 233 G HN 0.829 nan 8.290 nan 0.000 0.567 234 A N 1.171 123.979 122.820 -0.021 0.000 2.067 234 A HA 0.047 4.367 4.320 0.000 0.000 0.219 234 A C 2.618 180.179 177.584 -0.039 0.000 1.158 234 A CA 2.031 54.068 52.037 -0.000 0.000 0.661 234 A CB -0.500 18.531 19.000 0.052 0.000 0.801 234 A HN 0.728 nan 8.150 nan 0.000 0.452 235 S N -0.406 115.192 115.700 -0.169 0.000 2.515 235 S HA 0.046 4.516 4.470 0.000 0.000 0.231 235 S C 1.400 175.626 174.600 -0.622 0.000 0.987 235 S CA 1.005 58.832 58.200 -0.621 0.000 0.936 235 S CB -0.482 62.362 63.200 -0.593 0.000 0.766 235 S HN 0.478 nan 8.310 nan 0.000 0.528 236 L N -0.191 120.766 121.223 -0.444 0.000 2.567 236 L HA 0.322 4.662 4.340 0.000 0.000 0.225 236 L C 0.784 177.484 176.870 -0.283 0.000 1.119 236 L CA 0.201 54.734 54.840 -0.511 0.000 0.871 236 L CB -0.086 41.718 42.059 -0.425 0.000 1.036 236 L HN 0.160 nan 8.230 nan 0.000 0.459 237 K N -0.350 119.953 120.400 -0.162 0.000 2.258 237 K HA 0.340 4.660 4.320 0.000 0.000 0.236 237 K C -1.794 174.812 176.600 0.011 0.000 1.008 237 K CA -1.865 54.382 56.287 -0.066 0.000 0.869 237 K CB 1.036 33.515 32.500 -0.036 0.000 1.171 237 K HN -0.399 nan 8.250 nan 0.000 0.447 238 P HA -0.227 nan 4.420 nan 0.000 0.218 238 P C 0.633 177.979 177.300 0.077 0.000 1.148 238 P CA 1.264 64.391 63.100 0.046 0.000 0.822 238 P CB 0.090 31.803 31.700 0.021 0.000 0.784 239 E N -1.413 118.828 120.200 0.070 0.000 2.401 239 E HA -0.209 4.141 4.350 0.000 0.000 0.199 239 E C 1.585 178.259 176.600 0.123 0.000 1.023 239 E CA 0.407 56.851 56.400 0.073 0.000 0.859 239 E CB -1.103 28.627 29.700 0.051 0.000 0.780 239 E HN 0.171 nan 8.360 nan 0.000 0.523 240 F N 1.928 121.868 119.950 -0.017 0.000 2.171 240 F HA -0.153 4.374 4.527 0.000 0.000 0.300 240 F C 1.962 177.767 175.800 0.008 0.000 1.090 240 F CA 0.964 58.959 58.000 -0.009 0.000 1.293 240 F CB -0.248 38.750 39.000 -0.003 0.000 1.013 240 F HN -0.114 nan 8.300 nan 0.000 0.486 241 V N 0.327 120.255 119.914 0.023 0.000 2.407 241 V HA -0.286 3.834 4.120 0.000 0.000 0.248 241 V C 2.051 178.109 176.094 -0.060 0.000 1.055 241 V CA 2.124 64.384 62.300 -0.066 0.000 1.049 241 V CB -0.713 31.114 31.823 0.006 0.000 0.662 241 V HN 0.242 nan 8.190 nan 0.000 0.455 242 D N 0.046 120.437 120.400 -0.016 0.000 2.144 242 D HA -0.090 4.550 4.640 0.000 0.000 0.200 242 D C 2.060 178.361 176.300 0.002 0.000 0.978 242 D CA 1.190 55.190 54.000 0.001 0.000 0.833 242 D CB -0.148 40.661 40.800 0.016 0.000 0.961 242 D HN 0.402 nan 8.370 nan 0.000 0.470 243 I N 0.688 121.236 120.570 -0.036 0.000 2.226 243 I HA -0.206 3.964 4.170 0.000 0.000 0.245 243 I C 2.317 178.481 176.117 0.078 0.000 1.100 243 I CA 0.741 62.024 61.300 -0.028 0.000 1.374 243 I CB -0.160 37.766 38.000 -0.124 0.000 1.057 243 I HN -0.052 nan 8.210 nan 0.000 0.413 244 I N 0.749 121.272 120.570 -0.079 0.000 2.361 244 I HA -0.273 3.897 4.170 0.000 0.000 0.251 244 I C 1.348 177.559 176.117 0.158 0.000 1.133 244 I CA 1.703 63.004 61.300 0.001 0.000 1.413 244 I CB -0.467 37.408 38.000 -0.207 0.000 1.073 244 I HN 0.302 nan 8.210 nan 0.000 0.424 245 N N -0.230 118.514 118.700 0.073 0.000 2.270 245 N HA -0.040 4.700 4.740 0.000 0.000 0.198 245 N C 1.685 177.224 175.510 0.048 0.000 1.117 245 N CA 0.363 53.444 53.050 0.052 0.000 0.845 245 N CB 0.287 38.785 38.487 0.018 0.000 0.980 245 N HN 0.230 nan 8.380 nan 0.000 0.486 246 S N 0.562 116.323 115.700 0.102 0.000 2.500 246 S HA -0.082 4.388 4.470 0.000 0.000 0.239 246 S C 1.443 176.045 174.600 0.003 0.000 0.989 246 S CA 0.697 58.951 58.200 0.091 0.000 0.951 246 S CB 0.010 63.333 63.200 0.205 0.000 0.759 246 S HN 0.294 nan 8.310 nan 0.000 0.523 247 R N 0.709 121.136 120.500 -0.122 0.000 2.546 247 R HA 0.334 4.674 4.340 0.000 0.000 0.320 247 R C -0.457 175.760 176.300 -0.139 0.000 1.021 247 R CA -0.401 55.571 56.100 -0.214 0.000 1.088 247 R CB 0.088 30.070 30.300 -0.530 0.000 1.278 247 R HN 0.321 nan 8.270 nan 0.000 0.557 248 N N 0.000 118.656 118.700 -0.074 0.000 1.763 248 N HA 0.000 4.740 4.740 0.000 0.000 0.220 248 N CA 0.000 53.022 53.050 -0.046 0.000 0.885 248 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 248 N HN 0.000 nan 8.380 nan 0.000 0.667